Find homolytic fission reactions and add roaming

Finds all instances of homolytic fission (i.e. radical recombination, in reverse) reactions in a chemkin file, and adds the reactions you'd get with roaming.

In [1]:
import sys
import os
import re
import numpy
import csv
import cPickle as pickle
import itertools
import logging
from collections import Counter, defaultdict, OrderedDict
import IPython
from IPython.display import display, Markdown, HTML
def mprint(s):
    "A convenience to format things in Jupyter notebooks via MarkDown syntax"
    display(Markdown(s))
    
#import ck2cti  # the customized one stored alongside this notebook
from cantera import ck2cti  # we'll monkey-patch it if needed

# Add $RMGpy to front of your $PYTHONPATH in case you didn't already
sys.path.insert(1,os.getenv('RMGpy',os.path.expanduser('~/Code/RMG-Py')))
from rmgpy.molecule import Molecule
import rmgpy.kinetics
from rmgpy.data.rmg import RMGDatabase
from rmgpy.data.kinetics.library import KineticsLibrary

n-heptane

First, read in the chemkin file to the Cantera ck2cti parser.

In [2]:
model_name = 'heptane'
model_path = 'nheptane-LLNL31'
reactions_filepath = os.path.join(model_path, 'nc7_ver3.1_mech.txt')
thermo_filepath = os.path.join(model_path, 'n_heptane_v3.1_therm.dat')
transport_filepath = os.path.join(model_path, 'n_heptane_v3.1_transport.txt')
print(open(os.path.join(model_path,'source.txt')).read())
n-Heptane, Detailed Mechanism, Version 3.1

This mechanism represents an updated release of the previous version 
available on the website (Version 3.0). The mechanism is based on the 
previously developed and very successful mechanism of Curran et al. 
1998 [1]. Version 3.1 fixes some bugs found in Version 3.0. This 
detailed chemical kinetic mechanism has been developed and validated 
by comparison to experiments in shock tubes and rapid compression 
machines. Over the series of experiments numerically investigated, 
the initial pressure ranged from 3 to 50 atm, the temperature from 
650 to 1200 K, and equivalence ratios from 0.3 to 1.0. The mechanism 
performs well at both low and high temperature and over a broad 
pressure range important for internal combustion engines.

References for Mechanism

Mehl M., W.J. Pitz, C.K. Westbrook, H.J. Curran, "Kinetic Modeling of Gasoline Surrogate Components and Mixtures Under Engine Conditions", Proceedings of the Combustion Institute 33:193-200 (2011).

M. Mehl, W. J. Pitz, M. Sjöberg and J. E. Dec, "Detailed kinetic modeling of low-temperature heat release for PRF fuels in an HCCI engine," SAE 2009 International Powertrains, Fuels and Lubricants Meeting, SAE Paper No. 2009-01-1806, Florence, Italy, 2009. Available at www.sae.org.

Other reference

[1] Curran, H. J., P. Gaffuri, W. J. Pitz, and C. K. Westbrook, "A Comprehensive Modeling Study of n-Heptane Oxidation" Combustion and Flame 114:149-177 (1998).


Downloaded from https://www-pls.llnl.gov/?url=science_and_technology-chemistry-combustion-n_heptane_version_3 in September 2013

Abstract
========================
Real fuels are complex mixtures of thousands of hydrocarbon compounds 
including linear and branched paraffins, naphthenes, olefins and 
aromatics. It is generally agreed that their behavior can be effectively 
reproduced by simpler fuel surrogates containing a limited number of components.

In this work, an improved version of the kinetic model by the 
authors is used to analyze the combustion behavior of several 
components relevant to gasoline surrogate formulation. Particular 
attention is devoted to linear and branched saturated hydrocarbons 
(PRF mixtures), olefins (1-hexene) and aromatics (toluene). Model 
predictions for pure components, binary mixtures and multi-component 
gasoline surrogates are compared with recent experimental information 
collected in rapid compression machine, shock tube and jet stirred 
reactors covering a wide range of conditions pertinent to internal 
combustion engines (3–50 atm, 650–1200 K, stoichiometric fuel/air mixtures). 
Simulation results are discussed focusing attention on the mixing effects of the fuel components.
In [3]:
outdir = 'CanteraFiles'
os.path.exists(outdir) or os.mkdir(outdir)
for f in os.listdir(outdir):
    if f.startswith(model_name):
        os.unlink(os.path.join(outdir, f))
In [4]:
parser = ck2cti.Parser()
surfaces = parser.convertMech(inputFile=reactions_filepath,
                              thermoFile=thermo_filepath,
                              transportFile=transport_filepath,
                                surfaceFile=None,
                              phaseName='gas',
                              outName=os.path.join(outdir, model_name+'.original.cti'),
                                  permissive=True)
WARNING:root:Found additional declaration of species TIC4H7Q2-I
WARNING:root:Found additional declaration of species IIC4H7Q2-T
WARNING:root:Found additional declaration of species IIC4H7Q2-I
WARNING:root:Found additional declaration of species CH2O2H
INFO:root:Skipping unexpected species "HOCO" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CH3CHO2H" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CH3CHCHO" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "C3H51-2V3OOH" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "C3H52-1V3OOH" while reading thermodynamics entry.
WARNING:root:Found additional thermo entry for species C5H11O-1. If --permissive was given, the first entry is used.
WARNING:root:Found additional thermo entry for species C5H11O-2. If --permissive was given, the first entry is used.
WARNING:root:Found additional thermo entry for species C5H11O-3. If --permissive was given, the first entry is used.
WARNING:root:Found additional thermo entry for species C6H103OOH1-2. If --permissive was given, the first entry is used.
INFO:root:Skipping unexpected species "IC5H12" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "AC5H11" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "BC5H11" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CC5H11" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "DC5H11" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "AC5H10" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "BC5H10" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CC5H10" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "AC5H9-A1" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "AC5H9-A2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "AC5H9-C" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "AC5H9-D" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CC5H9-A" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CC5H9-B" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "AC5H9O-A2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "AC5H9O-C" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CC5H9O-B" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "AC5H11O2H" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "BC5H11O2H" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CC5H11O2H" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "DC5H11O2H" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "AC5H11O2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "BC5H11O2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CC5H11O2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "DC5H11O2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "AC5H11O" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "BC5H11O" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CC5H11O" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "DC5H11O" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "AC5H10OOH-A" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "AC5H10OOH-B" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "AC5H10OOH-C" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "AC5H10OOH-D" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "BC5H10OOH-A" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "BC5H10OOH-C" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "BC5H10OOH-D" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CC5H10OOH-A" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CC5H10OOH-B" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CC5H10OOH-D" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "DC5H10OOH-A" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "DC5H10OOH-B" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "DC5H10OOH-C" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "A-AC5H10O" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "A-BC5H10O" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "A-CC5H10O" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "A-DC5H10O" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "B-CC5H10O" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "B-DC5H10O" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "C-DC5H10O" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "AC5H10OOH-AO2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "AC5H10OOH-BO2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "AC5H10OOH-CO2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "AC5H10OOH-DO2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "BC5H10OOH-AO2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "BC5H10OOH-CO2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "BC5H10OOH-DO2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CC5H10OOH-AO2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CC5H10OOH-BO2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CC5H10OOH-DO2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "DC5H10OOH-AO2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "DC5H10OOH-BO2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "DC5H10OOH-CO2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC5KETAA" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC5KETAB" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC5KETAC" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC5KETAD" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC5KETCA" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC5KETCB" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC5KETCD" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC5KETDA" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC5KETDB" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC5KETDC" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "AC5H10OH" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "BC5H10OH" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CC5H10OH" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "AO2C5H10OH" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "BO2C5H10OH" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CO2C5H10OH" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC3H5COCH3" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC3H5COCH2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "AC3H4COCH3" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC6H14" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "AC6H13" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "BC6H13" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CC6H13" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "DC6H13" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "EC6H13" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "AC6H12" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "BC6H12" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CC6H12" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "DC6H12" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "AC6H11-A2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "AC6H11-C" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "AC6H11-D" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "AC6H11-E" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "BC6H11-E" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CC6H11-A" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CC6H11-B" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "DC6H11-A" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "DC6H11-B" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "DC6H11-C" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "AC6H11O-C" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CC6H11O-B" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "DC6H11O-C" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "AC6H13O2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "BC6H13O2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CC6H13O2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "DC6H13O2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "EC6H13O2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "AC6H13O2H" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "BC6H13O2H" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CC6H13O2H" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "DC6H13O2H" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "EC6H13O2H" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "AC6H13O" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "BC6H13O" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CC6H13O" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "DC6H13O" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "EC6H13O" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "AC6H12OOH-A" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "AC6H12OOH-B" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "AC6H12OOH-C" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "AC6H12OOH-D" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "AC6H12OOH-E" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "BC6H12OOH-A" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "BC6H12OOH-C" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "BC6H12OOH-D" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "BC6H12OOH-E" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CC6H12OOH-A" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CC6H12OOH-B" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CC6H12OOH-D" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CC6H12OOH-E" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "DC6H12OOH-A" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "DC6H12OOH-B" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "DC6H12OOH-C" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "DC6H12OOH-E" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "EC6H12OOH-A" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "EC6H12OOH-B" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "EC6H12OOH-C" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "EC6H12OOH-D" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "A-AC6H12O" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "A-BC6H12O" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "A-CC6H12O" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "A-DC6H12O" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "A-EC6H12O" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "B-CC6H12O" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "B-DC6H12O" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "B-EC6H12O" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "C-DC6H12O" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "C-EC6H12O" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "D-EC6H12O" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "AC6H12OOH-AO2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "AC6H12OOH-BO2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "AC6H12OOH-CO2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "AC6H12OOH-DO2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "AC6H12OOH-EO2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "BC6H12OOH-AO2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "BC6H12OOH-CO2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "BC6H12OOH-DO2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "BC6H12OOH-EO2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CC6H12OOH-AO2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CC6H12OOH-BO2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CC6H12OOH-DO2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CC6H12OOH-EO2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "DC6H12OOH-AO2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "DC6H12OOH-BO2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "DC6H12OOH-CO2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "DC6H12OOH-EO2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "EC6H12OOH-AO2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "EC6H12OOH-BO2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "EC6H12OOH-CO2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "EC6H12OOH-DO2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC6KETAA" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC6KETAB" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC6KETAC" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC6KETAD" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC6KETAE" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC6KETCA" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC6KETCB" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC6KETCD" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC6KETCE" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC6KETDA" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC6KETDB" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC6KETDC" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC6KETDE" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC6KETEA" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC6KETEB" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC6KETEC" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC6KETED" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "AC6H12OH" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "BC6H12OH" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CC6H12OH" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "DC6H12OH" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "AO2C6H12OH" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "BO2C6H12OH" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CO2C6H12OH" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "DO2C6H12OH" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "NC4H9CHO-2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "NC4H9CO-2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "C4H8CHO1-2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "C4H8CHO2-2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "C4H8CHO3-2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "C4H8CHO4-2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC4H9CHO" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC4H9CO" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC3H6CH2CHO" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "TC3H6CH2CHO" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC3H7CHCHO" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC5H11CHO" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC5H11CO" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "AC5H10CHO" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "BC5H10CHO" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CC5H10CHO" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "DC5H10CHO" while reading thermodynamics entry.
WARNING:root:Found additional thermo entry for species C4H7CHO1-4. If --permissive was given, the first entry is used.
WARNING:root:Found additional thermo entry for species C4H7CO1-4. If --permissive was given, the first entry is used.
WARNING:root:Found additional thermo entry for species C4H6CHO1-43. If --permissive was given, the first entry is used.
WARNING:root:Found additional thermo entry for species C4H6CHO1-44. If --permissive was given, the first entry is used.
INFO:root:Skipping unexpected species "C4H7CHO2-1" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "C4H7CO2-1" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "C4H6CHO2-11" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "NC5H11CHO-2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "NC5H11CO-2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "C5H10CHO1-2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "C5H10CHO2-2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "C5H10CHO3-2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "C5H10CHO4-2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "C5H10CHO5-2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC4H9COCH3" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC4H9COCH2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC3H6CH2COCH3" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC3H7CHCOCH3" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "TC3H6CH2COCH3" while reading thermodynamics entry.
WARNING:root:Found additional thermo entry for species NC3H7COCH3. If --permissive was given, the first entry is used.
WARNING:root:Found additional thermo entry for species NC3H7COCH2. If --permissive was given, the first entry is used.
WARNING:root:Found additional thermo entry for species C3H6COCH3-1. If --permissive was given, the first entry is used.
WARNING:root:Found additional thermo entry for species C3H6COCH3-2. If --permissive was given, the first entry is used.
WARNING:root:Found additional thermo entry for species C3H6COCH3-3. If --permissive was given, the first entry is used.
WARNING:root:Found additional thermo entry for species AC3H5CHO. If --permissive was given, the first entry is used.
WARNING:root:Found additional thermo entry for species AC3H5CO. If --permissive was given, the first entry is used.
WARNING:root:Found additional thermo entry for species C2H3CHCHO. If --permissive was given, the first entry is used.
WARNING:root:Found additional thermo entry for species C5H10-1. If --permissive was given, the first entry is used.
WARNING:root:Found additional thermo entry for species C5H10-2. If --permissive was given, the first entry is used.
INFO:root:Skipping unexpected species "C5H91-2" while reading thermodynamics entry.
WARNING:root:Found additional thermo entry for species C5H91-3. If --permissive was given, the first entry is used.
WARNING:root:Found additional thermo entry for species C5H91-4. If --permissive was given, the first entry is used.
WARNING:root:Found additional thermo entry for species C5H91-5. If --permissive was given, the first entry is used.
WARNING:root:Found additional thermo entry for species C5H92-4. If --permissive was given, the first entry is used.
WARNING:root:Found additional thermo entry for species C5H92-5. If --permissive was given, the first entry is used.
WARNING:root:Found additional thermo entry for species C5H9O1-3. If --permissive was given, the first entry is used.
WARNING:root:Found additional thermo entry for species C5H9O2-4. If --permissive was given, the first entry is used.
WARNING:root:Found additional thermo entry for species C5H11-2. If --permissive was given, the first entry is used.
WARNING:root:Found additional thermo entry for species NC4H9CHO. If --permissive was given, the first entry is used.
WARNING:root:Found additional thermo entry for species NC4H9CO. If --permissive was given, the first entry is used.
WARNING:root:Found additional thermo entry for species C4H8CHO-1. If --permissive was given, the first entry is used.
WARNING:root:Found additional thermo entry for species C4H8CHO-2. If --permissive was given, the first entry is used.
WARNING:root:Found additional thermo entry for species C4H8CHO-3. If --permissive was given, the first entry is used.
WARNING:root:Found additional thermo entry for species C4H8CHO-4. If --permissive was given, the first entry is used.
INFO:root:Skipping unexpected species "IC3H7COC2H5" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC3H6COC2H5" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "TC3H6COC2H5" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC3H7COC2H4P" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC3H7COC2H4S" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC3H5COC2H5" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "AC3H4COC2H5" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC3H5COC2H4P" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC3H5COC2H4S" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC3H7COCH3" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC3H7COCH2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC3H6COCH3" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "TC3H6COCH3" while reading thermodynamics entry.
WARNING:root:Found additional thermo entry for species C2H5COC2H5. If --permissive was given, the first entry is used.
WARNING:root:Found additional thermo entry for species C2H5COC2H4P. If --permissive was given, the first entry is used.
WARNING:root:Found additional thermo entry for species C2H5COC2H4S. If --permissive was given, the first entry is used.
WARNING:root:Found additional thermo entry for species C2H5COC2H3. If --permissive was given, the first entry is used.
WARNING:root:Found additional thermo entry for species PC2H4COC2H3. If --permissive was given, the first entry is used.
WARNING:root:Found additional thermo entry for species SC2H4COC2H3. If --permissive was given, the first entry is used.
INFO:root:Skipping unexpected species "IC5H8" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC5H7" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC5H7O" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "C4H5" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC4H7-I1" while reading thermodynamics entry.
WARNING:root:Found additional thermo entry for species C5H81-3. If --permissive was given, the first entry is used.
INFO:root:Skipping unexpected species "C7H16-24" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "XC7H15" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "YC7H15" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "ZC7H15" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "XC7H14" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "YC7H14" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "XC7H13-X1" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "XC7H13-Z" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "XC7H13-X2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "XC7H13-Y2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "YC7H13-Y2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "YC7H13-X2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "XC7H13O-Z" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "YC7H13O-Y2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "XC7H15O2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "YC7H15O2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "ZC7H15O2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "XC7H15O2H" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "YC7H15O2H" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "ZC7H15O2H" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "XC7H15O" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "YC7H15O" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "ZC7H15O" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "XC7H14OOH-X1" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "XC7H14OOH-Y1" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "XC7H14OOH-Z" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "XC7H14OOH-Y2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "XC7H14OOH-X2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "YC7H14OOH-X1" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "YC7H14OOH-Z" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "YC7H14OOH-Y2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "YC7H14OOH-X2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "ZC7H14OOH-X" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "ZC7H14OOH-Y" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "XC7H14OOH-X1O2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "XC7H14OOH-X2O2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "XC7H14OOH-Y1O2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "XC7H14OOH-Y2O2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "XC7H14OOH-ZO2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "YC7H14OOH-X1O2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "YC7H14OOH-X2O2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "YC7H14OOH-Y2O2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "YC7H14OOH-ZO2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "ZC7H14OOH-XO2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "ZC7H14OOH-YO2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "X-X1C7H14O" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "X-X2C7H14O" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "X-Y1C7H14O" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "X-Y2C7H14O" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "X-ZC7H14O" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "Y-YC7H14O" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "Y-ZC7H14O" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "C7KET24XX1" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "C7KET24XY1" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "C7KET24XZ" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "C7KET24XY2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "C7KET24XX2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "C7KET24ZX" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "C7KET24ZY" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "XC7H14OH" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "YC7H14OH" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "XO2C7H14OH" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "YO2C7H14OH" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "ACC6H10" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "ACC6H9-A" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "ACC6H9-D" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "NEOC5H12" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "NEOC5H11" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "NEOC5H11O2H" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "NEOC5H11O2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "NEOC5H11O" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "NEOC5H10OOH" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "NEO-C5H10O" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "NEOC5H10OOH-O2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "NEOC5H9Q2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "NEOC5H9Q2-N" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "NEOC5KET" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "NEOC5KETOX" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "NEOC5KEJOL" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC4H6Q2-II" while reading thermodynamics entry.
WARNING:root:Found additional thermo entry for species CH2O2H. If --permissive was given, the first entry is used.
INFO:root:Skipping unexpected species "NEOC6H14" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "FC6H13" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "GC6H13" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "HC6H13" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "NEOC6H12" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "NEOC6H11" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "FC6H13O2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "GC6H13O2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "HC6H13O2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "FC6H13O2H" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "GC6H13O2H" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "HC6H13O2H" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "FC6H13O" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "GC6H13O" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "HC6H13O" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "FC6H12OOH-F" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "FC6H12OOH-G" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "FC6H12OOH-H" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "GC6H12OOH-F" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "GC6H12OOH-H" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "HC6H12OOH-F" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "HC6H12OOH-G" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "FC6H12OOH-FO2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "FC6H12OOH-GO2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "FC6H12OOH-HO2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "GC6H12OOH-FO2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "GC6H12OOH-HO2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "HC6H12OOH-FO2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "HC6H12OOH-GO2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "F-FC6H12O" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "F-GC6H12O" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "F-HC6H12O" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "G-HC6H12O" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "NEOC6KETFF" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "NEOC6KETFG" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "NEOC6KETFH" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "NEOC6KETGF" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "NEOC6KETGH" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "NEOC6KETHF" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "NEOC6KETHG" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "NEOC6H12OH" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "NEOO2C6H12OH" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "TC4H9CHO" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "TC4H9CO" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "NEOC5H11CHO" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "NEOC5H11CO" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "TC4H9CHCHO" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "TC4H8CH2CHO" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC4H7CHO" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC4H7CO" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "AC3H4CH2CHO" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC3H5CHCHO" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC5H11CHO-B" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC5H11CO-B" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC5H10CHO-BA" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC5H10CHO-BC" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC5H10CHO-BD" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "C4H7CHO1-2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "C4H7CO1-2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "C4H6CHO1-23" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "C4H6CHO1-24" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "C4H7CHO2-2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "C4H7CO2-2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "C4H6CHO2-21" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "C4H6CHO2-24" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CH2CCHCH3" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "TC4H9COCH3" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "TC4H9COCH2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "TC4H8COCH3" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CH2CCHO" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC3H6CHCHO" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC3H6CHCO" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "AC3H5CHCHO" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CH3CHOCHO" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "NEOC7H16" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "NC7H15" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "OC7H15" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "PC7H15" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "QC7H15" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "OC7H14" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "PC7H14" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "OC7H13-N" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "PC7H13-N" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "PC7H13-O" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "PC7H13O-O" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "NC7H15O2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "OC7H15O2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "PC7H15O2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "QC7H15O2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "NC7H15O2H" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "OC7H15O2H" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "PC7H15O2H" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "QC7H15O2H" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "NC7H15O" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "OC7H15O" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "PC7H15O" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "QC7H15O" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "NC7H14OOH-N2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "NC7H14OOH-Q" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "QC7H14OOH-N" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "NC7H14OOH-O" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "NC7H14OOH-P" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "QC7H14OOH-O" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "QC7H14OOH-P" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "OC7H14OOH-N" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "OC7H14OOH-Q" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "PC7H14OOH-N" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "PC7H14OOH-Q" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "OC7H14OOH-P" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "PC7H14OOH-O" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "NC7H14OOH-N2O2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "NC7H14OOH-QO2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "QC7H14OOH-NO2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "NC7H14OOH-OO2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "NC7H14OOH-PO2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "QC7H14OOH-OO2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "QC7H14OOH-PO2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "OC7H14OOH-NO2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "OC7H14OOH-QO2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "PC7H14OOH-NO2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "PC7H14OOH-QO2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "OC7H14OOH-PO2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "PC7H14OOH-OO2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "N-NC7H14O" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "N-OC7H14O" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "N-PC7H14O" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "N-QC7H14O" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "O-PC7H14O" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "O-QC7H14O" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "P-QC7H14O" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "NEOC7KETNN" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "NEOC7KETNO" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "NEOC7KETNP" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "NEOC7KETNQ" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "NEOC7KETON" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "NEOC7KETOP" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "NEOC7KETOQ" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "NEOC7KETPN" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "NEOC7KETPO" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "NEOC7KETPQ" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "NEOC7KETQN" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "NEOC7KETQO" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "NEOC7KETQP" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "OC7H14OH" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "PC7H14OH" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "OO2C7H14OH" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "PO2C7H14OH" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC8H18" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "AC8H17" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "BC8H17" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CC8H17" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "DC8H17" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC8H16" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "JC8H16" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC8H14" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC8H15" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "AC8H17O2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "BC8H17O2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CC8H17O2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "DC8H17O2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "AC8H17O2H" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "BC8H17O2H" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CC8H17O2H" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "DC8H17O2H" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "AC8H17O" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "BC8H17O" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CC8H17O" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "DC8H17O" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "AC8H16OOH-A" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "AC8H16OOH-B" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "AC8H16OOH-C" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "AC8H16OOH-D" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "BC8H16OOH-C" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "BC8H16OOH-A" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "BC8H16OOH-D" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CC8H16OOH-D" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CC8H16OOH-B" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CC8H16OOH-A" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "DC8H16OOH-C" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "DC8H16OOH-D" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "DC8H16OOH-B" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "DC8H16OOH-A" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC8ETERAA" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC8ETERAB" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC8ETERAC" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC8ETERAD" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC8ETERBC" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC8ETERBD" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC8ETERCD" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC8ETERDD" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "AC8H16OOH-AO2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "AC8H16OOH-BO2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "AC8H16OOH-CO2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "AC8H16OOH-DO2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "BC8H16OOH-CO2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "BC8H16OOH-AO2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "BC8H16OOH-DO2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CC8H16OOH-DO2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CC8H16OOH-BO2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CC8H16OOH-AO2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "DC8H16OOH-CO2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "DC8H16OOH-DO2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "DC8H16OOH-BO2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "DC8H16OOH-AO2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC8KETAA" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC8KETAB" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC8KETAC" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC8KETAD" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC8KETBA" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC8KETBC" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC8KETBD" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC8KETDA" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC8KETDB" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC8KETDC" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC8KETDD" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CC8H16OH-B" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "BC8H16OH-C" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CC8H16OH-BO2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CC8H16O-BO2H" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CC8H16OH-D" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "DC8H16OH-C" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "BC8H16OH-CO2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "BC8H16O-CO2H" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CC8H16OH-DO2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CC8H16O-DO2H" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "DC8H16OH-CO2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "DC8H16O-CO2H" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC6H13CHO-B" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC6H13CO-B" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "AC6H12CHO-B" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CC6H12CHO-B" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "DC6H12CHO-B" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "EC6H12CHO-B" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC6H13CHO-D" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC6H13CO-D" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "AC6H12CHO-D" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "BC6H12CHO-D" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CC6H12CHO-D" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "DC6H12CHO-D" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "EC6H12CHO-D" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC3H7COC3H7-I" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC3H7COC3H6-I" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC3H7COC3H6-T" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "TC4H9COC2H5" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "TC4H8COC2H5" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "TC4H9COC2H4S" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "TC4H9COC2H4P" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "NEOC5H11COCH3" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "NEOC5H10COCH3" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "TC4H9CHCOCH3" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "NEOC5H11COCH2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "NEOC6H13CHO" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "NEOC6H13CO" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "FC6H12CHO" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "GC6H12CHO" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "HC6H12CHO" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC4H7COCH3" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC4H7COCH2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC3H5CHCOCH3" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "AC3H4CH2COCH3" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "XC7H13OOH-X1" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "XC7H13O-X1" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "YC7H13OOH-X1" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "YC7H13O-X1" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "OC7H13OOH-N" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "OC7H13O-N" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "XC7H13OOH-Z" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "XC7H13O-Z" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "PC7H13OOH-O" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "PC7H13O-O" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "OC7H13OOH-Q" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "OC7H13O-Q" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "NEOC6H11-H" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "XC7H13OOH-Y2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "XC7H13O-Y2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "YC7H13OOH-X2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "YC7H13O-X2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CC6H11-D" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "DC6H11-D" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC3H6CHCOCH3" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "AC3H5CHCOCH3" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC3H6CHCOCH2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "C7H162-4" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CH2COOH" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "OLC8OOH" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "NE" while reading thermodynamics entry.
WARNING:root:Found additional thermo entry for species OCHO. If --permissive was given, the first entry is used.
WARNING:root:Found additional thermo entry for species O2CHO. If --permissive was given, the first entry is used.
WARNING:root:Found additional thermo entry for species HOCHO. If --permissive was given, the first entry is used.
WARNING:root:Found additional thermo entry for species HO2CHO. If --permissive was given, the first entry is used.
WARNING:root:Found additional thermo entry for species HOCH2O. If --permissive was given, the first entry is used.
WARNING:root:Found additional thermo entry for species C2H3O1-2. If --permissive was given, the first entry is used.
WARNING:root:Found additional thermo entry for species C2H3CO. If --permissive was given, the first entry is used.
WARNING:root:Found additional thermo entry for species C2H3CHO. If --permissive was given, the first entry is used.
WARNING:root:Found additional thermo entry for species CH2CCH2OH. If --permissive was given, the first entry is used.
WARNING:root:Found additional thermo entry for species CH3COCH2O. If --permissive was given, the first entry is used.
INFO:root:Skipping unexpected species "CH3CHOCHO" while reading thermodynamics entry.
WARNING:root:Found additional thermo entry for species CH3COCH2O2. If --permissive was given, the first entry is used.
WARNING:root:Found additional thermo entry for species C3H6OH. If --permissive was given, the first entry is used.
WARNING:root:Found additional thermo entry for species TC3H6OH. If --permissive was given, the first entry is used.
WARNING:root:Found additional thermo entry for species HOC3H6O2. If --permissive was given, the first entry is used.
WARNING:root:Found additional thermo entry for species C3H5OH. If --permissive was given, the first entry is used.
WARNING:root:Found additional thermo entry for species IC3H5OH. If --permissive was given, the first entry is used.
WARNING:root:Found additional thermo entry for species C4H8OH-2O2. If --permissive was given, the first entry is used.
WARNING:root:Found additional thermo entry for species C4H8OH-1O2. If --permissive was given, the first entry is used.
WARNING:root:Found additional thermo entry for species IO2C4H8OH. If --permissive was given, the first entry is used.
WARNING:root:Found additional thermo entry for species IC4H8OH. If --permissive was given, the first entry is used.
INFO:root:Skipping unexpected species "C4H8OH-2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "C4H8OH-1" while reading thermodynamics entry.
WARNING:root:Found additional thermo entry for species CH3CHOOCOCH3. If --permissive was given, the first entry is used.
WARNING:root:Found additional thermo entry for species CH2CHOOHCOCH3. If --permissive was given, the first entry is used.
WARNING:root:Found additional thermo entry for species IC3H5O2HCHO. If --permissive was given, the first entry is used.
WARNING:root:Found additional thermo entry for species TC3H6O2HCO. If --permissive was given, the first entry is used.
WARNING:root:Found additional thermo entry for species TC3H6O2CHO. If --permissive was given, the first entry is used.
WARNING:root:Found additional thermo entry for species IC4H6OH. If --permissive was given, the first entry is used.
WARNING:root:Found additional thermo entry for species C4H7O. If --permissive was given, the first entry is used.
WARNING:root:Found additional thermo entry for species IC4H7O. If --permissive was given, the first entry is used.
WARNING:root:Found additional thermo entry for species TC3H6OHCHO. If --permissive was given, the first entry is used.
WARNING:root:Found additional thermo entry for species IC4H7OH. If --permissive was given, the first entry is used.
WARNING:root:Found additional thermo entry for species IC4H7OOH. If --permissive was given, the first entry is used.
INFO:root:Skipping unexpected species "C4H2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "NC4H3" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IC4H3" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "C4H4" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "NC4H5" while reading thermodynamics entry.
WARNING:root:Found additional thermo entry for species IC3H5CO. If --permissive was given, the first entry is used.
WARNING:root:Found additional thermo entry for species SC3H5CO. If --permissive was given, the first entry is used.
WARNING:root:Found additional thermo entry for species IC3H5CHO. If --permissive was given, the first entry is used.
WARNING:root:Found additional thermo entry for species SC3H5CHO. If --permissive was given, the first entry is used.
WARNING:root:Found additional thermo entry for species C2H3COCH3. If --permissive was given, the first entry is used.
INFO:root:Skipping unexpected species "NC4H10" while reading thermodynamics entry.
WARNING:root:Found additional thermo entry for species IC4H10. If --permissive was given, the first entry is used.
INFO:root:Skipping unexpected species "C7H6" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "C6H5CH3" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "C6H5CH2J" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "C6H5CH2OOJ" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "C6H5CH2OOH" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "C6H5CH2OJ" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "C6H5CH2OH" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "C6H5CHOH" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "C6H5CHO" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "C6H5CJO" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "C6H4CH3" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "OC6H4CH3" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "HOC6H4CH3" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "OC6H4O" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "HOC6H4CH2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "HOC6H4CH2OO" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "HOC6H4CH2O" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "HOC6H4CH2OOH" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "HOC6H4CHO" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "HOC6H4CO" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "C6H4OH" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "C6H5O2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "C6H6" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "C6H5" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "YOC6JDO" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "RODC6JDO" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "OXCCXCCJXO" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "BICPD" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "C6JYOO" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CY13PD" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "C6H5OH" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CY13PD5J" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "C6H5OJ" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "FULVENE" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CYC5H8" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CH2CY24PD" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CYC6H7" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "FULVENYL" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CPDJCH3" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "STYR" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "DICYPD" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CYC5H4CH3" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CYC5H9" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "BICPDJ" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CXCC(C#C)XC" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CXCCXCCJ" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "LINC6H7" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CXCCXCC" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CH3CY24PD" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CYC5H7U1" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CXCCJCXC" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CPDCXC" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CHDKO" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CHDJKO" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CYPDONE" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "HCOCJXO" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CYC5H5OJ" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CYC5H5OH" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CYC5H4OH" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "OXCJCXCCXC" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CJXCXO" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CJXCCXO" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "OXCHOJ" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "HCOHCO" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CPDOOH" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CXOCCJCXO" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "DHCO2J" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CXOCJOH" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CPDJONE" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CXCCXCXO" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CJXCCXCXO" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CXCCJCXO" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CXCCCJXO" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "OXCCXCCXCJ" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CXOCCCJCXO" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CXOCCXCJ" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "OXCJCXCCCXO" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CXOCCCJXO" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CXOCCCXO" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CXOCJCXO" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CXOCCXO" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CXCCCO2J" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "OXCCXCCXO" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CYC4H5O21" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "OXCCXCCJCXO" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CXOCXCCJ" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "C5H5O1U1" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "PHENA" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "C14H14" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "C14H13" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "STYLBEN" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "XYLENE" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "IND" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "NAPH" while reading thermodynamics entry.
WARNING:root:Found additional thermo entry for species CH3OCO. If --permissive was given, the first entry is used.
INFO:root:Skipping unexpected species "CR1" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CR2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CR3" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CR4" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CR5" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "C6H5C2H2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "C6H5CH2CHO" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "C6H5CH2CO" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "C6H5C2H" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CXCCXCCOH" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "PHCPH" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "C6H4" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "O2C6H4CH3" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "LC6H5" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "HO2C6H4CH2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "RODC6J(C)DO" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "OCCXCCXCJC" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "C5H3" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "C5H4" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "C6H5C2H2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "C6H5C2H5" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "C6H5C2H4" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "PHCCHPH" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CJCXCC#C" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "C12H10" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "C10H10" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "C10H9" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "PHCH2CH2CCH" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "PHCH2CHCCH2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "PHCH2CCCH3" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "PHCH2CHCCH2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "PHCH2CCH" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "OC6H4CH2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "C14H13OO" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "C14H12OH" while reading thermodynamics entry.
WARNING:root:Found additional thermo entry for species PC4H8OH. If --permissive was given, the first entry is used.
WARNING:root:Found additional thermo entry for species SC4H8OH. If --permissive was given, the first entry is used.
INFO:root:Skipping unexpected species "C6H5C2H5" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "C6H5C2H4P" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "C6H5C2H4S" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CPDOO" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "C5D1OOH3" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "C5D1OOH4" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "C5D1OOH5" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "C5H92O2-4" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "C5H92O2-5" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "C5H82OOH4-5" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "C5H82OOH5-4" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "C5H82OOH4-5O2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "C5H82OOH5-4O2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "NC5D2KET45" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "NC5D2KET54" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "NO" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "N2O" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "NO2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "HNO" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "HNNO" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "HNO2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "HONO" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "HONO2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "N2H2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "NH3" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "N2H4" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "HCN" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "HOCN" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "HNCO" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "HCNO" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CH3NO" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CH3ONO" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CH3NO2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CH3ONO2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CH3CN" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "N" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "NO3" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "NH" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "NNH" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "NH2" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "H2NO" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "N2H3" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CN" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "NCO" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "H2CN" while reading thermodynamics entry.
INFO:root:Skipping unexpected species "CH2CN" while reading thermodynamics entry.
WARNING:root:Ignoring duplicate transport data for species "O2C2H4OH on line 46 of "nheptane-LLNL31/n_heptane_v3.1_transport.txt".
WARNING:root:Ignoring duplicate transport data for species "CH3OCH3 on line 85 of "nheptane-LLNL31/n_heptane_v3.1_transport.txt".
WARNING:root:Ignoring duplicate transport data for species "CH3OCH2 on line 86 of "nheptane-LLNL31/n_heptane_v3.1_transport.txt".
WARNING:root:Ignoring duplicate transport data for species "CH3OCH2O2 on line 87 of "nheptane-LLNL31/n_heptane_v3.1_transport.txt".
WARNING:root:Ignoring duplicate transport data for species "CH3OCH2O2H on line 89 of "nheptane-LLNL31/n_heptane_v3.1_transport.txt".
WARNING:root:Ignoring duplicate transport data for species "CH3OCH2O on line 91 of "nheptane-LLNL31/n_heptane_v3.1_transport.txt".
WARNING:root:Ignoring duplicate transport data for species "CH3OCHO on line 92 of "nheptane-LLNL31/n_heptane_v3.1_transport.txt".
WARNING:root:Ignoring duplicate transport data for species "CH3OCO on line 93 of "nheptane-LLNL31/n_heptane_v3.1_transport.txt".
WARNING:root:Ignoring duplicate transport data for species "CH2OCHO on line 94 of "nheptane-LLNL31/n_heptane_v3.1_transport.txt".
WARNING:root:Ignoring duplicate transport data for species "SC4H9O on line 130 of "nheptane-LLNL31/n_heptane_v3.1_transport.txt".
WARNING:root:Ignoring duplicate transport data for species "IC4H9O on line 131 of "nheptane-LLNL31/n_heptane_v3.1_transport.txt".
WARNING:root:Ignoring duplicate transport data for species "IO2C4H8OH on line 161 of "nheptane-LLNL31/n_heptane_v3.1_transport.txt".
WARNING:root:Ignoring duplicate transport data for species "C7H14-1 on line 608 of "nheptane-LLNL31/n_heptane_v3.1_transport.txt".
WARNING:root:Ignoring duplicate transport data for species "AC3H5OOH on line 1039 of "nheptane-LLNL31/n_heptane_v3.1_transport.txt".
WARNING:root:Ignoring duplicate transport data for species "C5H11O-1 on line 1232 of "nheptane-LLNL31/n_heptane_v3.1_transport.txt".
WARNING:root:Ignoring duplicate transport data for species "C5H11O-2 on line 1233 of "nheptane-LLNL31/n_heptane_v3.1_transport.txt".
WARNING:root:Ignoring duplicate transport data for species "C5H11O-3 on line 1234 of "nheptane-LLNL31/n_heptane_v3.1_transport.txt".
WARNING:root:Ignoring duplicate transport data for species "C2H5COC2H5 on line 1240 of "nheptane-LLNL31/n_heptane_v3.1_transport.txt".
WARNING:root:Ignoring duplicate transport data for species "NC3H7COCH3 on line 1242 of "nheptane-LLNL31/n_heptane_v3.1_transport.txt".
WARNING:root:Ignoring duplicate transport data for species "C4H7CHO1-4 on line 1265 of "nheptane-LLNL31/n_heptane_v3.1_transport.txt".
WARNING:root:Ignoring duplicate transport data for species "C4H7CO1-4 on line 1268 of "nheptane-LLNL31/n_heptane_v3.1_transport.txt".
WARNING:root:Ignoring duplicate transport data for species "C4H6CHO1-43 on line 1375 of "nheptane-LLNL31/n_heptane_v3.1_transport.txt".
WARNING:root:Ignoring duplicate transport data for species "C4H6CHO1-44 on line 1376 of "nheptane-LLNL31/n_heptane_v3.1_transport.txt".
WARNING:root:Ignoring duplicate transport data for species "C5H11-1 on line 1387 of "nheptane-LLNL31/n_heptane_v3.1_transport.txt".
WARNING:root:Ignoring duplicate transport data for species "C5H11-2 on line 1388 of "nheptane-LLNL31/n_heptane_v3.1_transport.txt".
WARNING:root:Ignoring duplicate transport data for species "C5H11-3 on line 1389 of "nheptane-LLNL31/n_heptane_v3.1_transport.txt".
WARNING:root:Ignoring duplicate transport data for species "NC4H9COCH3 on line 1525 of "nheptane-LLNL31/n_heptane_v3.1_transport.txt".
WARNING:root:Ignoring duplicate transport data for species "CH2OCH2O2H on line 1563 of "nheptane-LLNL31/n_heptane_v3.1_transport.txt".
Wrote CTI mechanism file to 'CanteraFiles/heptane.original.cti'.
Mechanism contains 654 species and 4846 reactions.
In [5]:
parser.reactions[0], str(parser.reactions[0])
Out[5]:
(<cantera.ck2cti.Reaction at 0x1161d6950>, 'H + O2 -> O + OH')

Now read in the species dictionary file to get RMG Species objects for each species

In [6]:
get_species_dict = KineticsLibrary().getSpecies
species_dict = get_species_dict(os.path.join(model_path, 'RMG-Py-kinetics-library', 'dictionary.txt'))
species_dict
Out[6]:
{'AC3H5CHO': Species(label="AC3H5CHO", molecule=[Molecule(SMILES="C=CCC=O")]),
 'AC3H5CO': Species(label="AC3H5CO", molecule=[Molecule(SMILES="C=CC[C]=O")]),
 'AC3H5OOH': Species(label="AC3H5OOH", molecule=[Molecule(SMILES="C=CCOO")]),
 'C': Species(label="C", molecule=[Molecule(SMILES="[C]")]),
 'C2H': Species(label="C2H", molecule=[Molecule(SMILES="[C]#C")]),
 'C2H2': Species(label="C2H2", molecule=[Molecule(SMILES="C#C")]),
 'C2H3': Species(label="C2H3", molecule=[Molecule(SMILES="[CH]=C")]),
 'C2H3CHCHO': Species(label="C2H3CHCHO", molecule=[Molecule(SMILES="C=C[CH]C=O"), Molecule(SMILES="[CH2]C=CC=O"), Molecule(SMILES="C=CC=C[O]")]),
 'C2H3CHO': Species(label="C2H3CHO", molecule=[Molecule(SMILES="C=CC=O")]),
 'C2H3CO': Species(label="C2H3CO", molecule=[Molecule(SMILES="[CH2]C=C=O"), Molecule(SMILES="C=C[C]=O")]),
 'C2H3COC3H7': Species(label="C2H3COC3H7", molecule=[Molecule(SMILES="C=CC(=O)CCC")]),
 'C2H3COCH3': Species(label="C2H3COCH3", molecule=[Molecule(SMILES="C=CC(C)=O")]),
 'C2H3O1-2': Species(label="C2H3O1-2", molecule=[Molecule(SMILES="[CH]1CO1")]),
 'C2H3OOH': Species(label="C2H3OOH", molecule=[Molecule(SMILES="C=COO")]),
 'C2H4': Species(label="C2H4", molecule=[Molecule(SMILES="C=C")]),
 'C2H4O1-2': Species(label="C2H4O1-2", molecule=[Molecule(SMILES="C1CO1")]),
 'C2H4O2H': Species(label="C2H4O2H", molecule=[Molecule(SMILES="[CH2]COO")]),
 'C2H5': Species(label="C2H5", molecule=[Molecule(SMILES="C[CH2]")]),
 'C2H5CHCO': Species(label="C2H5CHCO", molecule=[Molecule(SMILES="CCC=C=O")]),
 'C2H5CHO': Species(label="C2H5CHO", molecule=[Molecule(SMILES="CCC=O")]),
 'C2H5CO': Species(label="C2H5CO", molecule=[Molecule(SMILES="CC[C]=O")]),
 'C2H5COC2H3': Species(label="C2H5COC2H3", molecule=[Molecule(SMILES="C=CC(=O)CC")]),
 'C2H5COC2H4P': Species(label="C2H5COC2H4P", molecule=[Molecule(SMILES="[CH2]CC(=O)CC")]),
 'C2H5COC2H4S': Species(label="C2H5COC2H4S", molecule=[Molecule(SMILES="C[CH]C(=O)CC"), Molecule(SMILES="CC=C([O])CC")]),
 'C2H5COC2H5': Species(label="C2H5COC2H5", molecule=[Molecule(SMILES="CCC(=O)CC")]),
 'C2H5COCH2': Species(label="C2H5COCH2", molecule=[Molecule(SMILES="[CH2]C(=O)CC"), Molecule(SMILES="C=C([O])CC")]),
 'C2H5COCH3': Species(label="C2H5COCH3", molecule=[Molecule(SMILES="CCC(C)=O")]),
 'C2H5O': Species(label="C2H5O", molecule=[Molecule(SMILES="CC[O]")]),
 'C2H5O2': Species(label="C2H5O2", molecule=[Molecule(SMILES="CCO[O]")]),
 'C2H5O2H': Species(label="C2H5O2H", molecule=[Molecule(SMILES="CCOO")]),
 'C2H5OH': Species(label="C2H5OH", molecule=[Molecule(SMILES="CCO")]),
 'C2H6': Species(label="C2H6", molecule=[Molecule(SMILES="CC")]),
 'C3H2': Species(label="C3H2", molecule=[Molecule(SMILES="[CH]=C=[CH]"), Molecule(SMILES="[CH]C#C"), Molecule(SMILES="[CH]C#C")]),
 'C3H3': Species(label="C3H3", molecule=[Molecule(SMILES="C#C[CH2]"), Molecule(SMILES="[CH]=C=C")]),
 'C3H4-A': Species(label="C3H4-A", molecule=[Molecule(SMILES="C=C=C")]),
 'C3H4-P': Species(label="C3H4-P", molecule=[Molecule(SMILES="C#CC")]),
 'C3H5-A': Species(label="C3H5-A", molecule=[Molecule(SMILES="[CH2]C=C"), Molecule(SMILES="[CH2]C=C")]),
 'C3H5-S': Species(label="C3H5-S", molecule=[Molecule(SMILES="[CH]=CC")]),
 'C3H5-T': Species(label="C3H5-T", molecule=[Molecule(SMILES="C=[C]C")]),
 'C3H51-2,3OOH': Species(label="C3H51-2,3OOH", molecule=[Molecule(SMILES="[CH2]C(COO)OO")]),
 'C3H52-1,3OOH': Species(label="C3H52-1,3OOH", molecule=[Molecule(SMILES="OOC[CH]COO")]),
 'C3H5O': Species(label="C3H5O", molecule=[Molecule(SMILES="C=CC[O]")]),
 'C3H5OH': Species(label="C3H5OH", molecule=[Molecule(SMILES="C=CCO")]),
 'C3H6': Species(label="C3H6", molecule=[Molecule(SMILES="C=CC")]),
 'C3H6CHO-1': Species(label="C3H6CHO-1", molecule=[Molecule(SMILES="[CH2]CCC=O")]),
 'C3H6CHO-2': Species(label="C3H6CHO-2", molecule=[Molecule(SMILES="C[CH]CC=O")]),
 'C3H6CHO-3': Species(label="C3H6CHO-3", molecule=[Molecule(SMILES="CC[CH]C=O"), Molecule(SMILES="CCC=C[O]")]),
 'C3H6COC2H5-1': Species(label="C3H6COC2H5-1", molecule=[Molecule(SMILES="[CH2]CCC(=O)CC")]),
 'C3H6COC2H5-2': Species(label="C3H6COC2H5-2", molecule=[Molecule(SMILES="C[CH]CC(=O)CC")]),
 'C3H6COC2H5-3': Species(label="C3H6COC2H5-3", molecule=[Molecule(SMILES="CC[CH]C(=O)CC"), Molecule(SMILES="CCC=C([O])CC")]),
 'C3H6COCH3-1': Species(label="C3H6COCH3-1", molecule=[Molecule(SMILES="[CH2]CCC(C)=O")]),
 'C3H6COCH3-2': Species(label="C3H6COCH3-2", molecule=[Molecule(SMILES="C[CH]CC(C)=O")]),
 'C3H6COCH3-3': Species(label="C3H6COCH3-3", molecule=[Molecule(SMILES="CCC=C(C)[O]"), Molecule(SMILES="CC[CH]C(C)=O")]),
 'C3H6O1-2': Species(label="C3H6O1-2", molecule=[Molecule(SMILES="CC1CO1")]),
 'C3H6O1-3': Species(label="C3H6O1-3", molecule=[Molecule(SMILES="C1COC1")]),
 'C3H6OH': Species(label="C3H6OH", molecule=[Molecule(SMILES="[CH2]C(C)O")]),
 'C3H6OOH1-2': Species(label="C3H6OOH1-2", molecule=[Molecule(SMILES="C[CH]COO")]),
 'C3H6OOH1-2O2': Species(label="C3H6OOH1-2O2", molecule=[Molecule(SMILES="CC(COO)O[O]")]),
 'C3H6OOH1-3': Species(label="C3H6OOH1-3", molecule=[Molecule(SMILES="[CH2]CCOO")]),
 'C3H6OOH1-3O2': Species(label="C3H6OOH1-3O2", molecule=[Molecule(SMILES="[O]OCCCOO")]),
 'C3H6OOH2-1': Species(label="C3H6OOH2-1", molecule=[Molecule(SMILES="[CH2]C(C)OO")]),
 'C3H6OOH2-1O2': Species(label="C3H6OOH2-1O2", molecule=[Molecule(SMILES="CC(CO[O])OO")]),
 'C3H6OOH2-2': Species(label="C3H6OOH2-2", molecule=[Molecule(SMILES="C[C](C)OO")]),
 'C3H8': Species(label="C3H8", molecule=[Molecule(SMILES="CCC")]),
 'C3KET12': Species(label="C3KET12", molecule=[Molecule(SMILES="CC(C=O)OO")]),
 'C3KET13': Species(label="C3KET13", molecule=[Molecule(SMILES="O=CCCOO")]),
 'C3KET21': Species(label="C3KET21", molecule=[Molecule(SMILES="CC(=O)COO")]),
 'C4H10': Species(label="C4H10", molecule=[Molecule(SMILES="CCCC")]),
 'C4H6': Species(label="C4H6", molecule=[Molecule(SMILES="C=CC=C")]),
 'C4H6CHO1-13': Species(label="C4H6CHO1-13", molecule=[Molecule(SMILES="C[CH]C=CC=O"), Molecule(SMILES="CC=C[CH]C=O"), Molecule(SMILES="CC=CC=C[O]")]),
 'C4H6CHO1-14': Species(label="C4H6CHO1-14", molecule=[Molecule(SMILES="[CH2]CC=CC=O")]),
 'C4H6CHO1-43': Species(label="C4H6CHO1-43", molecule=[Molecule(SMILES="C=C[CH]CC=O"), Molecule(SMILES="[CH2]C=CCC=O")]),
 'C4H6CHO1-44': Species(label="C4H6CHO1-44", molecule=[Molecule(SMILES="C=CC[CH]C=O"), Molecule(SMILES="C=CCC=C[O]")]),
 'C4H71-1': Species(label="C4H71-1", molecule=[Molecule(SMILES="[CH]=CCC")]),
 'C4H71-2': Species(label="C4H71-2", molecule=[Molecule(SMILES="C=[C]CC")]),
 'C4H71-3': Species(label="C4H71-3", molecule=[Molecule(SMILES="C=C[CH]C"), Molecule(SMILES="[CH2]C=CC")]),
 'C4H71-4': Species(label="C4H71-4", molecule=[Molecule(SMILES="[CH2]CC=C")]),
 'C4H72-2': Species(label="C4H72-2", molecule=[Molecule(SMILES="C[C]=CC")]),
 'C4H7CHO1-1': Species(label="C4H7CHO1-1", molecule=[Molecule(SMILES="CCC=CC=O")]),
 'C4H7CHO1-4': Species(label="C4H7CHO1-4", molecule=[Molecule(SMILES="C=CCCC=O")]),
 'C4H7CO1-1': Species(label="C4H7CO1-1", molecule=[Molecule(SMILES="CCC=C[C]=O"), Molecule(SMILES="CC[CH]C=C=O")]),
 'C4H7CO1-4': Species(label="C4H7CO1-4", molecule=[Molecule(SMILES="C=CCC[C]=O")]),
 'C4H7O': Species(label="C4H7O", molecule=[Molecule(SMILES="C=CC(C)[O]")]),
 'C4H7O1-4': Species(label="C4H7O1-4", molecule=[Molecule(SMILES="C=CCC[O]")]),
 'C4H7OOH1-4': Species(label="C4H7OOH1-4", molecule=[Molecule(SMILES="C=CCCOO")]),
 'C4H8-1': Species(label="C4H8-1", molecule=[Molecule(SMILES="C=CCC")]),
 'C4H8-2': Species(label="C4H8-2", molecule=[Molecule(SMILES="CC=CC")]),
 'C4H8CHO-1': Species(label="C4H8CHO-1", molecule=[Molecule(SMILES="[CH2]CCCC=O")]),
 'C4H8CHO-2': Species(label="C4H8CHO-2", molecule=[Molecule(SMILES="C[CH]CCC=O")]),
 'C4H8CHO-3': Species(label="C4H8CHO-3", molecule=[Molecule(SMILES="CC[CH]CC=O")]),
 'C4H8CHO-4': Species(label="C4H8CHO-4", molecule=[Molecule(SMILES="CCC[CH]C=O"), Molecule(SMILES="CCCC=C[O]")]),
 'C4H8COCH3-1': Species(label="C4H8COCH3-1", molecule=[Molecule(SMILES="[CH2]CCCC(C)=O")]),
 'C4H8COCH3-2': Species(label="C4H8COCH3-2", molecule=[Molecule(SMILES="C[CH]CCC(C)=O")]),
 'C4H8COCH3-3': Species(label="C4H8COCH3-3", molecule=[Molecule(SMILES="CC[CH]CC(C)=O")]),
 'C4H8COCH3-4': Species(label="C4H8COCH3-4", molecule=[Molecule(SMILES="CCCC=C(C)[O]"), Molecule(SMILES="CCC[CH]C(C)=O")]),
 'C4H8O1-2': Species(label="C4H8O1-2", molecule=[Molecule(SMILES="CCC1CO1")]),
 'C4H8O1-3': Species(label="C4H8O1-3", molecule=[Molecule(SMILES="CC1CCO1")]),
 'C4H8O1-4': Species(label="C4H8O1-4", molecule=[Molecule(SMILES="C1CCOC1")]),
 'C4H8O2-3': Species(label="C4H8O2-3", molecule=[Molecule(SMILES="CC1OC1C")]),
 'C4H8OH-1O2': Species(label="C4H8OH-1O2", molecule=[Molecule(SMILES="CCC(CO)O[O]")]),
 'C4H8OH-2O2': Species(label="C4H8OH-2O2", molecule=[Molecule(SMILES="CC(O)C(C)O[O]")]),
 'C4H8OOH1-1': Species(label="C4H8OOH1-1", molecule=[Molecule(SMILES="CCC[CH]OO")]),
 'C4H8OOH1-2': Species(label="C4H8OOH1-2", molecule=[Molecule(SMILES="CC[CH]COO")]),
 'C4H8OOH1-2O2': Species(label="C4H8OOH1-2O2", molecule=[Molecule(SMILES="CCC(COO)O[O]")]),
 'C4H8OOH1-3': Species(label="C4H8OOH1-3", molecule=[Molecule(SMILES="C[CH]CCOO")]),
 'C4H8OOH1-3O2': Species(label="C4H8OOH1-3O2", molecule=[Molecule(SMILES="CC(CCOO)O[O]")]),
 'C4H8OOH1-4': Species(label="C4H8OOH1-4", molecule=[Molecule(SMILES="[CH2]CCCOO")]),
 'C4H8OOH1-4O2': Species(label="C4H8OOH1-4O2", molecule=[Molecule(SMILES="[O]OCCCCOO")]),
 'C4H8OOH2-1': Species(label="C4H8OOH2-1", molecule=[Molecule(SMILES="[CH2]C(CC)OO")]),
 'C4H8OOH2-1O2': Species(label="C4H8OOH2-1O2", molecule=[Molecule(SMILES="CCC(CO[O])OO")]),
 'C4H8OOH2-2': Species(label="C4H8OOH2-2", molecule=[Molecule(SMILES="CC[C](C)OO")]),
 'C4H8OOH2-3': Species(label="C4H8OOH2-3", molecule=[Molecule(SMILES="C[CH]C(C)OO")]),
 'C4H8OOH2-3O2': Species(label="C4H8OOH2-3O2", molecule=[Molecule(SMILES="CC(O[O])C(C)OO")]),
 'C4H8OOH2-4': Species(label="C4H8OOH2-4", molecule=[Molecule(SMILES="[CH2]CC(C)OO")]),
 'C4H8OOH2-4O2': Species(label="C4H8OOH2-4O2", molecule=[Molecule(SMILES="CC(CCO[O])OO")]),
 'C5H10-1': Species(label="C5H10-1", molecule=[Molecule(SMILES="C=CCCC")]),
 'C5H10-2': Species(label="C5H10-2", molecule=[Molecule(SMILES="CC=CCC")]),
 'C5H10CHO-1': Species(label="C5H10CHO-1", molecule=[Molecule(SMILES="[CH2]CCCCC=O")]),
 'C5H10CHO-2': Species(label="C5H10CHO-2", molecule=[Molecule(SMILES="C[CH]CCCC=O")]),
 'C5H10CHO-3': Species(label="C5H10CHO-3", molecule=[Molecule(SMILES="CC[CH]CCC=O")]),
 'C5H10CHO-4': Species(label="C5H10CHO-4", molecule=[Molecule(SMILES="CCC[CH]CC=O")]),
 'C5H10CHO-5': Species(label="C5H10CHO-5", molecule=[Molecule(SMILES="CCCC[CH]C=O"), Molecule(SMILES="CCCCC=C[O]")]),
 'C5H10O1-2': Species(label="C5H10O1-2", molecule=[Molecule(SMILES="CCCC1CO1")]),
 'C5H10O1-3': Species(label="C5H10O1-3", molecule=[Molecule(SMILES="CCC1CCO1")]),
 'C5H10O1-4': Species(label="C5H10O1-4", molecule=[Molecule(SMILES="CC1CCCO1")]),
 'C5H10O1-5': Species(label="C5H10O1-5", molecule=[Molecule(SMILES="C1CCOCC1")]),
 'C5H10O2-3': Species(label="C5H10O2-3", molecule=[Molecule(SMILES="CCC1OC1C")]),
 'C5H10O2-4': Species(label="C5H10O2-4", molecule=[Molecule(SMILES="CC1CC(C)O1")]),
 'C5H10OH-1': Species(label="C5H10OH-1", molecule=[Molecule(SMILES="CCC[CH]CO")]),
 'C5H10OH-2': Species(label="C5H10OH-2", molecule=[Molecule(SMILES="CC[CH]C(C)O")]),
 'C5H10OOH1-2': Species(label="C5H10OOH1-2", molecule=[Molecule(SMILES="CCC[CH]COO")]),
 'C5H10OOH1-2O2': Species(label="C5H10OOH1-2O2", molecule=[Molecule(SMILES="CCCC(COO)O[O]")]),
 'C5H10OOH1-3': Species(label="C5H10OOH1-3", molecule=[Molecule(SMILES="CC[CH]CCOO")]),
 'C5H10OOH1-3O2': Species(label="C5H10OOH1-3O2", molecule=[Molecule(SMILES="CCC(CCOO)O[O]")]),
 'C5H10OOH1-4': Species(label="C5H10OOH1-4", molecule=[Molecule(SMILES="C[CH]CCCOO")]),
 'C5H10OOH1-4O2': Species(label="C5H10OOH1-4O2", molecule=[Molecule(SMILES="CC(CCCOO)O[O]")]),
 'C5H10OOH1-5': Species(label="C5H10OOH1-5", molecule=[Molecule(SMILES="[CH2]CCCCOO")]),
 'C5H10OOH1-5O2': Species(label="C5H10OOH1-5O2", molecule=[Molecule(SMILES="[O]OCCCCCOO")]),
 'C5H10OOH2-1': Species(label="C5H10OOH2-1", molecule=[Molecule(SMILES="[CH2]C(CCC)OO")]),
 'C5H10OOH2-1O2': Species(label="C5H10OOH2-1O2", molecule=[Molecule(SMILES="CCCC(CO[O])OO")]),
 'C5H10OOH2-3': Species(label="C5H10OOH2-3", molecule=[Molecule(SMILES="CC[CH]C(C)OO")]),
 'C5H10OOH2-3O2': Species(label="C5H10OOH2-3O2", molecule=[Molecule(SMILES="CCC(O[O])C(C)OO")]),
 'C5H10OOH2-4': Species(label="C5H10OOH2-4", molecule=[Molecule(SMILES="C[CH]CC(C)OO")]),
 'C5H10OOH2-4O2': Species(label="C5H10OOH2-4O2", molecule=[Molecule(SMILES="CC(CC(C)OO)O[O]")]),
 'C5H10OOH2-5': Species(label="C5H10OOH2-5", molecule=[Molecule(SMILES="[CH2]CCC(C)OO")]),
 'C5H10OOH2-5O2': Species(label="C5H10OOH2-5O2", molecule=[Molecule(SMILES="CC(CCCO[O])OO")]),
 'C5H10OOH3-1': Species(label="C5H10OOH3-1", molecule=[Molecule(SMILES="[CH2]CC(CC)OO")]),
 'C5H10OOH3-1O2': Species(label="C5H10OOH3-1O2", molecule=[Molecule(SMILES="CCC(CCO[O])OO")]),
 'C5H10OOH3-2': Species(label="C5H10OOH3-2", molecule=[Molecule(SMILES="C[CH]C(CC)OO")]),
 'C5H10OOH3-2O2': Species(label="C5H10OOH3-2O2", molecule=[Molecule(SMILES="CCC(OO)C(C)O[O]")]),
 'C5H11-1': Species(label="C5H11-1", molecule=[Molecule(SMILES="[CH2]CCCC")]),
 'C5H11-2': Species(label="C5H11-2", molecule=[Molecule(SMILES="C[CH]CCC")]),
 'C5H11-3': Species(label="C5H11-3", molecule=[Molecule(SMILES="CC[CH]CC")]),
 'C5H11O-1': Species(label="C5H11O-1", molecule=[Molecule(SMILES="CCCCC[O]")]),
 'C5H11O-2': Species(label="C5H11O-2", molecule=[Molecule(SMILES="CCCC(C)[O]")]),
 'C5H11O-3': Species(label="C5H11O-3", molecule=[Molecule(SMILES="CCC([O])CC")]),
 'C5H11O2-1': Species(label="C5H11O2-1", molecule=[Molecule(SMILES="CCCCCO[O]")]),
 'C5H11O2-2': Species(label="C5H11O2-2", molecule=[Molecule(SMILES="CCCC(C)O[O]")]),
 'C5H11O2-3': Species(label="C5H11O2-3", molecule=[Molecule(SMILES="CCC(CC)O[O]")]),
 'C5H11O2H-1': Species(label="C5H11O2H-1", molecule=[Molecule(SMILES="CCCCCOO")]),
 'C5H11O2H-2': Species(label="C5H11O2H-2", molecule=[Molecule(SMILES="CCCC(C)OO")]),
 'C5H11O2H-3': Species(label="C5H11O2H-3", molecule=[Molecule(SMILES="CCC(CC)OO")]),
 'C5H81-3': Species(label="C5H81-3", molecule=[Molecule(SMILES="C=CC=CC")]),
 'C5H81-4': Species(label="C5H81-4", molecule=[Molecule(SMILES="C=CCC=C")]),
 'C5H91-1': Species(label="C5H91-1", molecule=[Molecule(SMILES="[CH]=CCCC")]),
 'C5H91-3': Species(label="C5H91-3", molecule=[Molecule(SMILES="[CH2]C=CCC"), Molecule(SMILES="C=C[CH]CC")]),
 'C5H91-4': Species(label="C5H91-4", molecule=[Molecule(SMILES="C=CC[CH]C")]),
 'C5H91-5': Species(label="C5H91-5", molecule=[Molecule(SMILES="[CH2]CCC=C")]),
 'C5H92-4': Species(label="C5H92-4", molecule=[Molecule(SMILES="C[CH]C=CC"), Molecule(SMILES="C[CH]C=CC")]),
 'C5H92-5': Species(label="C5H92-5", molecule=[Molecule(SMILES="[CH2]CC=CC")]),
 'C5H9O1-3': Species(label="C5H9O1-3", molecule=[Molecule(SMILES="C=CC([O])CC")]),
 'C5H9O1-4': Species(label="C5H9O1-4", molecule=[Molecule(SMILES="C=CCC(C)[O]")]),
 'C5H9O1-5': Species(label="C5H9O1-5", molecule=[Molecule(SMILES="C=CCCC[O]")]),
 'C5H9O2-4': Species(label="C5H9O2-4", molecule=[Molecule(SMILES="CC=CC(C)[O]")]),
 'C5H9OOH1-4': Species(label="C5H9OOH1-4", molecule=[Molecule(SMILES="C=CCC(C)OO")]),
 'C5H9OOH1-5': Species(label="C5H9OOH1-5", molecule=[Molecule(SMILES="C=CCCCOO")]),
 'C6H101-3': Species(label="C6H101-3", molecule=[Molecule(SMILES="C=CC=CCC")]),
 'C6H101-4': Species(label="C6H101-4", molecule=[Molecule(SMILES="C=CCC=CC")]),
 'C6H101-5': Species(label="C6H101-5", molecule=[Molecule(SMILES="C=CCCC=C")]),
 'C6H101OOH3-4': Species(label="C6H101OOH3-4", molecule=[Molecule(SMILES="C=CC([CH]CC)OO")]),
 'C6H101OOH3-4O2': Species(label="C6H101OOH3-4O2", molecule=[Molecule(SMILES="C=CC(OO)C(CC)O[O]")]),
 'C6H101OOH3-5': Species(label="C6H101OOH3-5", molecule=[Molecule(SMILES="C=CC(C[CH]C)OO")]),
 'C6H101OOH3-5O2': Species(label="C6H101OOH3-5O2", molecule=[Molecule(SMILES="C=CC(CC(C)O[O])OO")]),
 'C6H101OOH3-6': Species(label="C6H101OOH3-6", molecule=[Molecule(SMILES="[CH2]CCC(C=C)OO")]),
 'C6H101OOH3-6O2': Species(label="C6H101OOH3-6O2", molecule=[Molecule(SMILES="C=CC(CCCO[O])OO")]),
 'C6H101OOH4-3': Species(label="C6H101OOH4-3", molecule=[Molecule(SMILES="C=C[CH]C(CC)OO"), Molecule(SMILES="[CH2]C=CC(CC)OO")]),
 'C6H101OOH4-3O2': Species(label="C6H101OOH4-3O2", molecule=[Molecule(SMILES="C=CC(O[O])C(CC)OO")]),
 'C6H101OOH4-5': Species(label="C6H101OOH4-5", molecule=[Molecule(SMILES="C=CCC([CH]C)OO")]),
 'C6H101OOH4-5O2': Species(label="C6H101OOH4-5O2", molecule=[Molecule(SMILES="C=CCC(OO)C(C)O[O]")]),
 'C6H101OOH4-6': Species(label="C6H101OOH4-6", molecule=[Molecule(SMILES="[CH2]CC(CC=C)OO")]),
 'C6H101OOH4-6O2': Species(label="C6H101OOH4-6O2", molecule=[Molecule(SMILES="C=CCC(CCO[O])OO")]),
 'C6H101OOH5-3': Species(label="C6H101OOH5-3", molecule=[Molecule(SMILES="[CH2]C=CCC(C)OO"), Molecule(SMILES="C=C[CH]CC(C)OO")]),
 'C6H101OOH5-3O2': Species(label="C6H101OOH5-3O2", molecule=[Molecule(SMILES="C=CC(CC(C)OO)O[O]")]),
 'C6H101OOH5-4': Species(label="C6H101OOH5-4", molecule=[Molecule(SMILES="C=CC[CH]C(C)OO")]),
 'C6H101OOH5-4O2': Species(label="C6H101OOH5-4O2", molecule=[Molecule(SMILES="C=CCC(O[O])C(C)OO")]),
 'C6H101OOH5-6': Species(label="C6H101OOH5-6", molecule=[Molecule(SMILES="[CH2]C(CCC=C)OO")]),
 'C6H101OOH5-6O2': Species(label="C6H101OOH5-6O2", molecule=[Molecule(SMILES="C=CCCC(CO[O])OO")]),
 'C6H101OOH6-3': Species(label="C6H101OOH6-3", molecule=[Molecule(SMILES="[CH2]C=CCCCOO"), Molecule(SMILES="C=C[CH]CCCOO")]),
 'C6H101OOH6-3O2': Species(label="C6H101OOH6-3O2", molecule=[Molecule(SMILES="C=CC(CCCOO)O[O]")]),
 'C6H101OOH6-4': Species(label="C6H101OOH6-4", molecule=[Molecule(SMILES="C=CC[CH]CCOO")]),
 'C6H101OOH6-4O2': Species(label="C6H101OOH6-4O2", molecule=[Molecule(SMILES="C=CCC(CCOO)O[O]")]),
 'C6H101OOH6-5': Species(label="C6H101OOH6-5", molecule=[Molecule(SMILES="C=CCC[CH]COO")]),
 'C6H101OOH6-5O2': Species(label="C6H101OOH6-5O2", molecule=[Molecule(SMILES="C=CCCC(COO)O[O]")]),
 'C6H102-4': Species(label="C6H102-4", molecule=[Molecule(SMILES="CC=CC=CC")]),
 'C6H102OOH4-5': Species(label="C6H102OOH4-5", molecule=[Molecule(SMILES="C[CH]C(C=CC)OO")]),
 'C6H102OOH4-5O2': Species(label="C6H102OOH4-5O2", molecule=[Molecule(SMILES="CC=CC(OO)C(C)O[O]")]),
 'C6H102OOH4-6': Species(label="C6H102OOH4-6", molecule=[Molecule(SMILES="[CH2]CC(C=CC)OO")]),
 'C6H102OOH4-6O2': Species(label="C6H102OOH4-6O2", molecule=[Molecule(SMILES="CC=CC(CCO[O])OO")]),
 'C6H102OOH5-4': Species(label="C6H102OOH5-4", molecule=[Molecule(SMILES="CC=C[CH]C(C)OO"), Molecule(SMILES="C[CH]C=CC(C)OO")]),
 'C6H102OOH5-4O2': Species(label="C6H102OOH5-4O2", molecule=[Molecule(SMILES="CC=CC(O[O])C(C)OO")]),
 'C6H102OOH5-6': Species(label="C6H102OOH5-6", molecule=[Molecule(SMILES="[CH2]C(CC=CC)OO")]),
 'C6H102OOH5-6O2': Species(label="C6H102OOH5-6O2", molecule=[Molecule(SMILES="CC=CCC(CO[O])OO")]),
 'C6H102OOH6-4': Species(label="C6H102OOH6-4", molecule=[Molecule(SMILES="CC=C[CH]CCOO"), Molecule(SMILES="C[CH]C=CCCOO")]),
 'C6H102OOH6-4O2': Species(label="C6H102OOH6-4O2", molecule=[Molecule(SMILES="CC=CC(CCOO)O[O]")]),
 'C6H102OOH6-5': Species(label="C6H102OOH6-5", molecule=[Molecule(SMILES="CC=CC[CH]COO")]),
 'C6H102OOH6-5O2': Species(label="C6H102OOH6-5O2", molecule=[Molecule(SMILES="CC=CCC(COO)O[O]")]),
 'C6H103OOH1-2': Species(label="C6H103OOH1-2", molecule=[Molecule(SMILES="CCC=C[CH]COO"), Molecule(SMILES="CC[CH]C=CCOO")]),
 'C6H103OOH1-2O2': Species(label="C6H103OOH1-2O2", molecule=[Molecule(SMILES="CCC=CC(COO)O[O]")]),
 'C6H103OOH2-1': Species(label="C6H103OOH2-1", molecule=[Molecule(SMILES="[CH2]C(C=CCC)OO")]),
 'C6H103OOH2-1O2': Species(label="C6H103OOH2-1O2", molecule=[Molecule(SMILES="CCC=CC(CO[O])OO")]),
 'C6H111-3': Species(label="C6H111-3", molecule=[Molecule(SMILES="[CH2]C=CCCC"), Molecule(SMILES="C=C[CH]CCC")]),
 'C6H111-4': Species(label="C6H111-4", molecule=[Molecule(SMILES="C=CC[CH]CC")]),
 'C6H111-5': Species(label="C6H111-5", molecule=[Molecule(SMILES="C=CCC[CH]C")]),
 'C6H111-6': Species(label="C6H111-6", molecule=[Molecule(SMILES="[CH2]CCCC=C")]),
 'C6H111O2-3': Species(label="C6H111O2-3", molecule=[Molecule(SMILES="C=CC(CCC)O[O]")]),
 'C6H111O2-4': Species(label="C6H111O2-4", molecule=[Molecule(SMILES="C=CCC(CC)O[O]")]),
 'C6H111O2-5': Species(label="C6H111O2-5", molecule=[Molecule(SMILES="C=CCCC(C)O[O]")]),
 'C6H111O2-6': Species(label="C6H111O2-6", molecule=[Molecule(SMILES="C=CCCCCO[O]")]),
 'C6H111O2H-4': Species(label="C6H111O2H-4", molecule=[Molecule(SMILES="C=CCC(CC)OO")]),
 'C6H111O2H-5': Species(label="C6H111O2H-5", molecule=[Molecule(SMILES="C=CCCC(C)OO")]),
 'C6H111O2H-6': Species(label="C6H111O2H-6", molecule=[Molecule(SMILES="C=CCCCCOO")]),
 'C6H112-4': Species(label="C6H112-4", molecule=[Molecule(SMILES="CC=C[CH]CC"), Molecule(SMILES="C[CH]C=CCC")]),
 'C6H112-5': Species(label="C6H112-5", molecule=[Molecule(SMILES="C[CH]CC=CC")]),
 'C6H112-6': Species(label="C6H112-6", molecule=[Molecule(SMILES="[CH2]CCC=CC")]),
 'C6H112O2-1': Species(label="C6H112O2-1", molecule=[Molecule(SMILES="CCCC=CCO[O]")]),
 'C6H112O2-4': Species(label="C6H112O2-4", molecule=[Molecule(SMILES="CC=CC(CC)O[O]")]),
 'C6H112O2-5': Species(label="C6H112O2-5", molecule=[Molecule(SMILES="CC=CCC(C)O[O]")]),
 'C6H112O2-6': Species(label="C6H112O2-6", molecule=[Molecule(SMILES="CC=CCCCO[O]")]),
 'C6H112O2H-4': Species(label="C6H112O2H-4", molecule=[Molecule(SMILES="CC=CC(CC)OO")]),
 'C6H112O2H-5': Species(label="C6H112O2H-5", molecule=[Molecule(SMILES="CC=CCC(C)OO")]),
 'C6H112O2H-6': Species(label="C6H112O2H-6", molecule=[Molecule(SMILES="CC=CCCCOO")]),
 'C6H113-1': Species(label="C6H113-1", molecule=[Molecule(SMILES="[CH2]CC=CCC")]),
 'C6H113O2-1': Species(label="C6H113O2-1", molecule=[Molecule(SMILES="CCC=CCCO[O]")]),
 'C6H113O2-2': Species(label="C6H113O2-2", molecule=[Molecule(SMILES="CCC=CC(C)O[O]")]),
 'C6H113O2H-1': Species(label="C6H113O2H-1", molecule=[Molecule(SMILES="CCC=CCCOO")]),
 'C6H113O2H-2': Species(label="C6H113O2H-2", molecule=[Molecule(SMILES="CCC=CC(C)OO")]),
 'C6H11O1-3': Species(label="C6H11O1-3", molecule=[Molecule(SMILES="C=CC([O])CCC")]),
 'C6H11O1-4': Species(label="C6H11O1-4", molecule=[Molecule(SMILES="C=CCC([O])CC")]),
 'C6H11O1-5': Species(label="C6H11O1-5", molecule=[Molecule(SMILES="C=CCCC(C)[O]")]),
 'C6H11O2-4': Species(label="C6H11O2-4", molecule=[Molecule(SMILES="CC=CC([O])CC")]),
 'C6H11OOH1-4': Species(label="C6H11OOH1-4", molecule=[Molecule(SMILES="C=CCC(CC)OO")]),
 'C6H11OOH1-5': Species(label="C6H11OOH1-5", molecule=[Molecule(SMILES="C=CCCC(C)OO")]),
 'C6H12-1': Species(label="C6H12-1", molecule=[Molecule(SMILES="C=CCCCC")]),
 'C6H12-2': Species(label="C6H12-2", molecule=[Molecule(SMILES="CC=CCCC")]),
 'C6H12-3': Species(label="C6H12-3", molecule=[Molecule(SMILES="CCC=CCC")]),
 'C6H12O1-2': Species(label="C6H12O1-2", molecule=[Molecule(SMILES="CCCCC1CO1")]),
 'C6H12O1-3': Species(label="C6H12O1-3", molecule=[Molecule(SMILES="CCCC1CCO1")]),
 'C6H12O1-4': Species(label="C6H12O1-4", molecule=[Molecule(SMILES="CCC1CCCO1")]),
 'C6H12O1-5': Species(label="C6H12O1-5", molecule=[Molecule(SMILES="CC1CCCCO1")]),
 'C6H12O2-3': Species(label="C6H12O2-3", molecule=[Molecule(SMILES="CCCC1OC1C")]),
 'C6H12O2-4': Species(label="C6H12O2-4", molecule=[Molecule(SMILES="CCC1CC(C)O1")]),
 'C6H12O2-5': Species(label="C6H12O2-5", molecule=[Molecule(SMILES="CC1CCC(C)O1")]),
 'C6H12O3-4': Species(label="C6H12O3-4", molecule=[Molecule(SMILES="CCC1OC1CC")]),
 'C6H12OH-1': Species(label="C6H12OH-1", molecule=[Molecule(SMILES="CCCC[CH]CO")]),
 'C6H12OH-2': Species(label="C6H12OH-2", molecule=[Molecule(SMILES="CCC[CH]C(C)O")]),
 'C6H12OH-3': Species(label="C6H12OH-3", molecule=[Molecule(SMILES="CC[CH]C(O)CC")]),
 'C6H12OOH1-2': Species(label="C6H12OOH1-2", molecule=[Molecule(SMILES="CCCC[CH]COO")]),
 'C6H12OOH1-2O2': Species(label="C6H12OOH1-2O2", molecule=[Molecule(SMILES="CCCCC(COO)O[O]")]),
 'C6H12OOH1-3': Species(label="C6H12OOH1-3", molecule=[Molecule(SMILES="CCC[CH]CCOO")]),
 'C6H12OOH1-3O2': Species(label="C6H12OOH1-3O2", molecule=[Molecule(SMILES="CCCC(CCOO)O[O]")]),
 'C6H12OOH1-4': Species(label="C6H12OOH1-4", molecule=[Molecule(SMILES="CC[CH]CCCOO")]),
 'C6H12OOH1-4O2': Species(label="C6H12OOH1-4O2", molecule=[Molecule(SMILES="CCC(CCCOO)O[O]")]),
 'C6H12OOH1-5': Species(label="C6H12OOH1-5", molecule=[Molecule(SMILES="C[CH]CCCCOO")]),
 'C6H12OOH1-5O2': Species(label="C6H12OOH1-5O2", molecule=[Molecule(SMILES="CC(CCCCOO)O[O]")]),
 'C6H12OOH2-1': Species(label="C6H12OOH2-1", molecule=[Molecule(SMILES="[CH2]C(CCCC)OO")]),
 'C6H12OOH2-1O2': Species(label="C6H12OOH2-1O2", molecule=[Molecule(SMILES="CCCCC(CO[O])OO")]),
 'C6H12OOH2-3': Species(label="C6H12OOH2-3", molecule=[Molecule(SMILES="CCC[CH]C(C)OO")]),
 'C6H12OOH2-3O2': Species(label="C6H12OOH2-3O2", molecule=[Molecule(SMILES="CCCC(O[O])C(C)OO")]),
 'C6H12OOH2-4': Species(label="C6H12OOH2-4", molecule=[Molecule(SMILES="CC[CH]CC(C)OO")]),
 'C6H12OOH2-4O2': Species(label="C6H12OOH2-4O2", molecule=[Molecule(SMILES="CCC(CC(C)OO)O[O]")]),
 'C6H12OOH2-5': Species(label="C6H12OOH2-5", molecule=[Molecule(SMILES="C[CH]CCC(C)OO")]),
 'C6H12OOH2-5O2': Species(label="C6H12OOH2-5O2", molecule=[Molecule(SMILES="CC(CCC(C)OO)O[O]")]),
 'C6H12OOH2-6': Species(label="C6H12OOH2-6", molecule=[Molecule(SMILES="[CH2]CCCC(C)OO")]),
 'C6H12OOH2-6O2': Species(label="C6H12OOH2-6O2", molecule=[Molecule(SMILES="CC(CCCCO[O])OO")]),
 'C6H12OOH3-1': Species(label="C6H12OOH3-1", molecule=[Molecule(SMILES="[CH2]CC(CCC)OO")]),
 'C6H12OOH3-1O2': Species(label="C6H12OOH3-1O2", molecule=[Molecule(SMILES="CCCC(CCO[O])OO")]),
 'C6H12OOH3-2': Species(label="C6H12OOH3-2", molecule=[Molecule(SMILES="C[CH]C(CCC)OO")]),
 'C6H12OOH3-2O2': Species(label="C6H12OOH3-2O2", molecule=[Molecule(SMILES="CCCC(OO)C(C)O[O]")]),
 'C6H12OOH3-4': Species(label="C6H12OOH3-4", molecule=[Molecule(SMILES="CC[CH]C(CC)OO")]),
 'C6H12OOH3-4O2': Species(label="C6H12OOH3-4O2", molecule=[Molecule(SMILES="CCC(O[O])C(CC)OO")]),
 'C6H12OOH3-5': Species(label="C6H12OOH3-5", molecule=[Molecule(SMILES="C[CH]CC(CC)OO")]),
 'C6H12OOH3-5O2': Species(label="C6H12OOH3-5O2", molecule=[Molecule(SMILES="CCC(CC(C)O[O])OO")]),
 'C6H12OOH3-6': Species(label="C6H12OOH3-6", molecule=[Molecule(SMILES="[CH2]CCC(CC)OO")]),
 'C6H12OOH3-6O2': Species(label="C6H12OOH3-6O2", molecule=[Molecule(SMILES="CCC(CCCO[O])OO")]),
 'C6H13-1': Species(label="C6H13-1", molecule=[Molecule(SMILES="[CH2]CCCCC")]),
 'C6H13-2': Species(label="C6H13-2", molecule=[Molecule(SMILES="C[CH]CCCC")]),
 'C6H13-3': Species(label="C6H13-3", molecule=[Molecule(SMILES="CC[CH]CCC")]),
 'C6H13O-1': Species(label="C6H13O-1", molecule=[Molecule(SMILES="CCCCCC[O]")]),
 'C6H13O-2': Species(label="C6H13O-2", molecule=[Molecule(SMILES="CCCCC(C)[O]")]),
 'C6H13O-3': Species(label="C6H13O-3", molecule=[Molecule(SMILES="CCCC([O])CC")]),
 'C6H13O2-1': Species(label="C6H13O2-1", molecule=[Molecule(SMILES="CCCCCCO[O]")]),
 'C6H13O2-2': Species(label="C6H13O2-2", molecule=[Molecule(SMILES="CCCCC(C)O[O]")]),
 'C6H13O2-3': Species(label="C6H13O2-3", molecule=[Molecule(SMILES="CCCC(CC)O[O]")]),
 'C6H13O2H-1': Species(label="C6H13O2H-1", molecule=[Molecule(SMILES="CCCCCCOO")]),
 'C6H13O2H-2': Species(label="C6H13O2H-2", molecule=[Molecule(SMILES="CCCCC(C)OO")]),
 'C6H13O2H-3': Species(label="C6H13O2H-3", molecule=[Molecule(SMILES="CCCC(CC)OO")]),
 'C7H131-3': Species(label="C7H131-3", molecule=[Molecule(SMILES="[CH2]C=CCCCC"), Molecule(SMILES="C=C[CH]CCCC")]),
 'C7H131-4': Species(label="C7H131-4", molecule=[Molecule(SMILES="C=CC[CH]CCC")]),
 'C7H131-5': Species(label="C7H131-5", molecule=[Molecule(SMILES="C=CCC[CH]CC")]),
 'C7H131-6': Species(label="C7H131-6", molecule=[Molecule(SMILES="C=CCCC[CH]C")]),
 'C7H131-7': Species(label="C7H131-7", molecule=[Molecule(SMILES="[CH2]CCCCC=C")]),
 'C7H132-4': Species(label="C7H132-4", molecule=[Molecule(SMILES="CC=C[CH]CCC"), Molecule(SMILES="C[CH]C=CCCC")]),
 'C7H132-5': Species(label="C7H132-5", molecule=[Molecule(SMILES="CC=CC[CH]CC")]),
 'C7H132-6': Species(label="C7H132-6", molecule=[Molecule(SMILES="C[CH]CCC=CC")]),
 'C7H132-7': Species(label="C7H132-7", molecule=[Molecule(SMILES="[CH2]CCCC=CC")]),
 'C7H133-1': Species(label="C7H133-1", molecule=[Molecule(SMILES="[CH2]CC=CCCC")]),
 'C7H133-5': Species(label="C7H133-5", molecule=[Molecule(SMILES="CC[CH]C=CCC"), Molecule(SMILES="CC[CH]C=CCC")]),
 'C7H133-6': Species(label="C7H133-6", molecule=[Molecule(SMILES="C[CH]CC=CCC")]),
 'C7H133-7': Species(label="C7H133-7", molecule=[Molecule(SMILES="[CH2]CCC=CCC")]),
 'C7H13O1-3': Species(label="C7H13O1-3", molecule=[Molecule(SMILES="C=CC([O])CCCC")]),
 'C7H13O2-4': Species(label="C7H13O2-4", molecule=[Molecule(SMILES="CC=CC([O])CCC")]),
 'C7H13O3-5': Species(label="C7H13O3-5", molecule=[Molecule(SMILES="CCC=CC([O])CC")]),
 'C7H14-1': Species(label="C7H14-1", molecule=[Molecule(SMILES="C=CCCCCC")]),
 'C7H14-2': Species(label="C7H14-2", molecule=[Molecule(SMILES="CC=CCCCC")]),
 'C7H14-3': Species(label="C7H14-3", molecule=[Molecule(SMILES="CCC=CCCC")]),
 'C7H14O1-2': Species(label="C7H14O1-2", molecule=[Molecule(SMILES="CCCCCC1CO1")]),
 'C7H14O1-3': Species(label="C7H14O1-3", molecule=[Molecule(SMILES="CCCCC1CCO1")]),
 'C7H14O1-4': Species(label="C7H14O1-4", molecule=[Molecule(SMILES="CCCC1CCCO1")]),
 'C7H14O1-5': Species(label="C7H14O1-5", molecule=[Molecule(SMILES="CCC1CCCCO1")]),
 'C7H14O2-3': Species(label="C7H14O2-3", molecule=[Molecule(SMILES="CCCCC1OC1C")]),
 'C7H14O2-4': Species(label="C7H14O2-4", molecule=[Molecule(SMILES="CCCC1CC(C)O1")]),
 'C7H14O2-5': Species(label="C7H14O2-5", molecule=[Molecule(SMILES="CCC1CCC(C)O1")]),
 'C7H14O2-6': Species(label="C7H14O2-6", molecule=[Molecule(SMILES="CC1CCCC(C)O1")]),
 'C7H14O3-4': Species(label="C7H14O3-4", molecule=[Molecule(SMILES="CCCC1OC1CC")]),
 'C7H14O3-5': Species(label="C7H14O3-5", molecule=[Molecule(SMILES="CCC1CC(CC)O1")]),
 'C7H14OH-1': Species(label="C7H14OH-1", molecule=[Molecule(SMILES="CCCCC[CH]CO")]),
 'C7H14OH-2': Species(label="C7H14OH-2", molecule=[Molecule(SMILES="CCCC[CH]C(C)O")]),
 'C7H14OH-3': Species(label="C7H14OH-3", molecule=[Molecule(SMILES="CCC[CH]C(O)CC")]),
 'C7H14OOH1-2': Species(label="C7H14OOH1-2", molecule=[Molecule(SMILES="CCCCC[CH]COO")]),
 'C7H14OOH1-2O2': Species(label="C7H14OOH1-2O2", molecule=[Molecule(SMILES="CCCCCC(COO)O[O]")]),
 'C7H14OOH1-3': Species(label="C7H14OOH1-3", molecule=[Molecule(SMILES="CCCC[CH]CCOO")]),
 'C7H14OOH1-3O2': Species(label="C7H14OOH1-3O2", molecule=[Molecule(SMILES="CCCCC(CCOO)O[O]")]),
 'C7H14OOH1-4': Species(label="C7H14OOH1-4", molecule=[Molecule(SMILES="CCC[CH]CCCOO")]),
 'C7H14OOH1-4O2': Species(label="C7H14OOH1-4O2", molecule=[Molecule(SMILES="CCCC(CCCOO)O[O]")]),
 'C7H14OOH1-5': Species(label="C7H14OOH1-5", molecule=[Molecule(SMILES="CC[CH]CCCCOO")]),
 'C7H14OOH1-5O2': Species(label="C7H14OOH1-5O2", molecule=[Molecule(SMILES="CCC(CCCCOO)O[O]")]),
 'C7H14OOH2-1': Species(label="C7H14OOH2-1", molecule=[Molecule(SMILES="[CH2]C(CCCCC)OO")]),
 'C7H14OOH2-1O2': Species(label="C7H14OOH2-1O2", molecule=[Molecule(SMILES="CCCCCC(CO[O])OO")]),
 'C7H14OOH2-3': Species(label="C7H14OOH2-3", molecule=[Molecule(SMILES="CCCC[CH]C(C)OO")]),
 'C7H14OOH2-3O2': Species(label="C7H14OOH2-3O2", molecule=[Molecule(SMILES="CCCCC(O[O])C(C)OO")]),
 'C7H14OOH2-4': Species(label="C7H14OOH2-4", molecule=[Molecule(SMILES="CCC[CH]CC(C)OO")]),
 'C7H14OOH2-4O2': Species(label="C7H14OOH2-4O2", molecule=[Molecule(SMILES="CCCC(CC(C)OO)O[O]")]),
 'C7H14OOH2-5': Species(label="C7H14OOH2-5", molecule=[Molecule(SMILES="CC[CH]CCC(C)OO")]),
 'C7H14OOH2-5O2': Species(label="C7H14OOH2-5O2", molecule=[Molecule(SMILES="CCC(CCC(C)OO)O[O]")]),
 'C7H14OOH2-6': Species(label="C7H14OOH2-6", molecule=[Molecule(SMILES="C[CH]CCCC(C)OO")]),
 'C7H14OOH2-6O2': Species(label="C7H14OOH2-6O2", molecule=[Molecule(SMILES="CC(CCCC(C)OO)O[O]")]),
 'C7H14OOH3-1': Species(label="C7H14OOH3-1", molecule=[Molecule(SMILES="[CH2]CC(CCCC)OO")]),
 'C7H14OOH3-1O2': Species(label="C7H14OOH3-1O2", molecule=[Molecule(SMILES="CCCCC(CCO[O])OO")]),
 'C7H14OOH3-2': Species(label="C7H14OOH3-2", molecule=[Molecule(SMILES="C[CH]C(CCCC)OO")]),
 'C7H14OOH3-2O2': Species(label="C7H14OOH3-2O2", molecule=[Molecule(SMILES="CCCCC(OO)C(C)O[O]")]),
 'C7H14OOH3-4': Species(label="C7H14OOH3-4", molecule=[Molecule(SMILES="CCC[CH]C(CC)OO")]),
 'C7H14OOH3-4O2': Species(label="C7H14OOH3-4O2", molecule=[Molecule(SMILES="CCCC(O[O])C(CC)OO")]),
 'C7H14OOH3-5': Species(label="C7H14OOH3-5", molecule=[Molecule(SMILES="CC[CH]CC(CC)OO")]),
 'C7H14OOH3-5O2': Species(label="C7H14OOH3-5O2", molecule=[Molecule(SMILES="CCC(CC(CC)OO)O[O]")]),
 'C7H14OOH3-6': Species(label="C7H14OOH3-6", molecule=[Molecule(SMILES="C[CH]CCC(CC)OO")]),
 'C7H14OOH3-6O2': Species(label="C7H14OOH3-6O2", molecule=[Molecule(SMILES="CCC(CCC(C)O[O])OO")]),
 'C7H14OOH3-7': Species(label="C7H14OOH3-7", molecule=[Molecule(SMILES="[CH2]CCCC(CC)OO")]),
 'C7H14OOH3-7O2': Species(label="C7H14OOH3-7O2", molecule=[Molecule(SMILES="CCC(CCCCO[O])OO")]),
 'C7H14OOH4-1': Species(label="C7H14OOH4-1", molecule=[Molecule(SMILES="[CH2]CCC(CCC)OO")]),
 'C7H14OOH4-1O2': Species(label="C7H14OOH4-1O2", molecule=[Molecule(SMILES="CCCC(CCCO[O])OO")]),
 'C7H14OOH4-2': Species(label="C7H14OOH4-2", molecule=[Molecule(SMILES="C[CH]CC(CCC)OO")]),
 'C7H14OOH4-2O2': Species(label="C7H14OOH4-2O2", molecule=[Molecule(SMILES="CCCC(CC(C)O[O])OO")]),
 'C7H14OOH4-3': Species(label="C7H14OOH4-3", molecule=[Molecule(SMILES="CC[CH]C(CCC)OO")]),
 'C7H14OOH4-3O2': Species(label="C7H14OOH4-3O2", molecule=[Molecule(SMILES="CCCC(OO)C(CC)O[O]")]),
 'C7H15-1': Species(label="C7H15-1", molecule=[Molecule(SMILES="[CH2]CCCCCC")]),
 'C7H15-2': Species(label="C7H15-2", molecule=[Molecule(SMILES="C[CH]CCCCC")]),
 'C7H15-3': Species(label="C7H15-3", molecule=[Molecule(SMILES="CC[CH]CCCC")]),
 'C7H15-4': Species(label="C7H15-4", molecule=[Molecule(SMILES="CCC[CH]CCC")]),
 'C7H15O-1': Species(label="C7H15O-1", molecule=[Molecule(SMILES="CCCCCCC[O]")]),
 'C7H15O-2': Species(label="C7H15O-2", molecule=[Molecule(SMILES="CCCCCC(C)[O]")]),
 'C7H15O-3': Species(label="C7H15O-3", molecule=[Molecule(SMILES="CCCCC([O])CC")]),
 'C7H15O-4': Species(label="C7H15O-4", molecule=[Molecule(SMILES="CCCC([O])CCC")]),
 'C7H15O2-1': Species(label="C7H15O2-1", molecule=[Molecule(SMILES="CCCCCCCO[O]")]),
 'C7H15O2-2': Species(label="C7H15O2-2", molecule=[Molecule(SMILES="CCCCCC(C)O[O]")]),
 'C7H15O2-3': Species(label="C7H15O2-3", molecule=[Molecule(SMILES="CCCCC(CC)O[O]")]),
 'C7H15O2-4': Species(label="C7H15O2-4", molecule=[Molecule(SMILES="CCCC(CCC)O[O]")]),
 'C7H15O2H-1': Species(label="C7H15O2H-1", molecule=[Molecule(SMILES="CCCCCCCOO")]),
 'C7H15O2H-2': Species(label="C7H15O2H-2", molecule=[Molecule(SMILES="CCCCCC(C)OO")]),
 'C7H15O2H-3': Species(label="C7H15O2H-3", molecule=[Molecule(SMILES="CCCCC(CC)OO")]),
 'C7H15O2H-4': Species(label="C7H15O2H-4", molecule=[Molecule(SMILES="CCCC(CCC)OO")]),
 'CC4H8O': Species(label="CC4H8O", molecule=[Molecule(SMILES="CC1CCO1")]),
 'CH': Species(label="CH", molecule=[Molecule(SMILES="[CH]")]),
 'CH2': Species(label="CH2", molecule=[Molecule(SMILES="[CH2]")]),
 'CH2(S)': Species(label="CH2(S)", molecule=[Molecule(SMILES="[CH2]")]),
 'CH2CCH2OH': Species(label="CH2CCH2OH", molecule=[Molecule(SMILES="C=[C]CO")]),
 'CH2CH2CHO': Species(label="CH2CH2CHO", molecule=[Molecule(SMILES="[CH2]CC=O")]),
 'CH2CH2COCH3': Species(label="CH2CH2COCH3", molecule=[Molecule(SMILES="[CH2]CC(C)=O")]),
 'CH2CHO': Species(label="CH2CHO", molecule=[Molecule(SMILES="[CH2]C=O"), Molecule(SMILES="C=C[O]")]),
 'CH2CHOOHCOCH3': Species(label="CH2CHOOHCOCH3", molecule=[Molecule(SMILES="[CH2]C(OO)C(C)=O")]),
 'CH2CO': Species(label="CH2CO", molecule=[Molecule(SMILES="C=C=O")]),
 'CH2O': Species(label="CH2O", molecule=[Molecule(SMILES="C=O")]),
 'CH2O2H': Species(label="CH2O2H", molecule=[Molecule(SMILES="[CH2]OO")]),
 'CH2OCH2O2H': Species(label="CH2OCH2O2H", molecule=[Molecule(SMILES="[CH2]OCOO")]),
 'CH2OCHO': Species(label="CH2OCHO", molecule=[Molecule(SMILES="[CH2]OC=O")]),
 'CH2OH': Species(label="CH2OH", molecule=[Molecule(SMILES="[CH2]O")]),
 'CH3': Species(label="CH3", molecule=[Molecule(SMILES="[CH3]")]),
 'CH3CHCO': Species(label="CH3CHCO", molecule=[Molecule(SMILES="CC=C=O")]),
 'CH3CHCOCH3': Species(label="CH3CHCOCH3", molecule=[Molecule(SMILES="CC=C(C)[O]"), Molecule(SMILES="C[CH]C(C)=O")]),
 'CH3CHO': Species(label="CH3CHO", molecule=[Molecule(SMILES="CC=O")]),
 'CH3CHOOCOCH3': Species(label="CH3CHOOCOCH3", molecule=[Molecule(SMILES="CC(=O)C(C)O[O]")]),
 'CH3CO': Species(label="CH3CO", molecule=[Molecule(SMILES="C[C]=O")]),
 'CH3CO2': Species(label="CH3CO2", molecule=[Molecule(SMILES="CC([O])=O"), Molecule(SMILES="CC([O])=O")]),
 'CH3CO3': Species(label="CH3CO3", molecule=[Molecule(SMILES="CC(=O)O[O]")]),
 'CH3CO3H': Species(label="CH3CO3H", molecule=[Molecule(SMILES="CC(=O)OO")]),
 'CH3COCH2': Species(label="CH3COCH2", molecule=[Molecule(SMILES="[CH2]C(C)=O"), Molecule(SMILES="C=C(C)[O]")]),
 'CH3COCH2O': Species(label="CH3COCH2O", molecule=[Molecule(SMILES="CC(=O)C[O]")]),
 'CH3COCH2O2': Species(label="CH3COCH2O2", molecule=[Molecule(SMILES="CC(=O)CO[O]")]),
 'CH3COCH2O2H': Species(label="CH3COCH2O2H", molecule=[Molecule(SMILES="CC(=O)COO")]),
 'CH3COCH3': Species(label="CH3COCH3", molecule=[Molecule(SMILES="CC(C)=O")]),
 'CH3O': Species(label="CH3O", molecule=[Molecule(SMILES="C[O]")]),
 'CH3O2': Species(label="CH3O2", molecule=[Molecule(SMILES="CO[O]")]),
 'CH3O2H': Species(label="CH3O2H", molecule=[Molecule(SMILES="COO")]),
 'CH3OCH2': Species(label="CH3OCH2", molecule=[Molecule(SMILES="[CH2]OC")]),
 'CH3OCH2O': Species(label="CH3OCH2O", molecule=[Molecule(SMILES="COC[O]")]),
 'CH3OCH2O2': Species(label="CH3OCH2O2", molecule=[Molecule(SMILES="COCO[O]")]),
 'CH3OCH2O2H': Species(label="CH3OCH2O2H", molecule=[Molecule(SMILES="COCOO")]),
 'CH3OCH3': Species(label="CH3OCH3", molecule=[Molecule(SMILES="COC")]),
 'CH3OCHO': Species(label="CH3OCHO", molecule=[Molecule(SMILES="COC=O")]),
 'CH3OCO': Species(label="CH3OCO", molecule=[Molecule(SMILES="CO[C]=O")]),
 'CH3OH': Species(label="CH3OH", molecule=[Molecule(SMILES="CO")]),
 'CH4': Species(label="CH4", molecule=[Molecule(SMILES="C")]),
 'CHCHCHO': Species(label="CHCHCHO", molecule=[Molecule(SMILES="[CH]=CC=O")]),
 'CO': Species(label="CO", molecule=[Molecule(SMILES="[C-]#[O+]")]),
 'CO2': Species(label="CO2", molecule=[Molecule(SMILES="O=C=O")]),
 'EDHF': Species(label="EDHF", molecule=[Molecule(SMILES="CCC1C=CCO1")]),
 'ETES1': Species(label="ETES1", molecule=[Molecule(SMILES="CC=CCC1CO1")]),
 'H': Species(label="H", molecule=[Molecule(SMILES="[H]")]),
 'H2': Species(label="H2", molecule=[Molecule(SMILES="[H][H]")]),
 'H2O': Species(label="H2O", molecule=[Molecule(SMILES="O")]),
 'H2O2': Species(label="H2O2", molecule=[Molecule(SMILES="OO")]),
 'HCCO': Species(label="HCCO", molecule=[Molecule(SMILES="C#C[O]"), Molecule(SMILES="[CH]=C=O")]),
 'HCCOH': Species(label="HCCOH", molecule=[Molecule(SMILES="C#CO")]),
 'HCO': Species(label="HCO", molecule=[Molecule(SMILES="[CH]=O")]),
 'HO2': Species(label="HO2", molecule=[Molecule(SMILES="[O]O")]),
 'HO2CH2OCHO': Species(label="HO2CH2OCHO", molecule=[Molecule(SMILES="O=COCOO")]),
 'HO2CHO': Species(label="HO2CHO", molecule=[Molecule(SMILES="O=COO")]),
 'HOC3H6O2': Species(label="HOC3H6O2", molecule=[Molecule(SMILES="CC(O)CO[O]")]),
 'HOCH2O': Species(label="HOCH2O", molecule=[Molecule(SMILES="[O]CO")]),
 'HOCH2O2': Species(label="HOCH2O2", molecule=[Molecule(SMILES="[O]OCO")]),
 'HOCH2O2H': Species(label="HOCH2O2H", molecule=[Molecule(SMILES="OCOO")]),
 'HOCH2OCO': Species(label="HOCH2OCO", molecule=[Molecule(SMILES="O=[C]OCO")]),
 'HOCHO': Species(label="HOCHO", molecule=[Molecule(SMILES="O=CO")]),
 'IC3H5CHO': Species(label="IC3H5CHO", molecule=[Molecule(SMILES="C=C(C)C=O")]),
 'IC3H5CO': Species(label="IC3H5CO", molecule=[Molecule(SMILES="C=C(C)[C]=O"), Molecule(SMILES="[CH2]C(C)=C=O")]),
 'IC3H5O2HCHO': Species(label="IC3H5O2HCHO", molecule=[Molecule(SMILES="[CH2]C(C)(C=O)OO")]),
 'IC3H5OH': Species(label="IC3H5OH", molecule=[Molecule(SMILES="C=C(C)O")]),
 'IC3H6CHO': Species(label="IC3H6CHO", molecule=[Molecule(SMILES="[CH2]C(C)C=O")]),
 'IC3H6CO': Species(label="IC3H6CO", molecule=[Molecule(SMILES="CC(C)=C=O")]),
 'IC3H7': Species(label="IC3H7", molecule=[Molecule(SMILES="C[CH]C")]),
 'IC3H7CHO': Species(label="IC3H7CHO", molecule=[Molecule(SMILES="CC(C)C=O")]),
 'IC3H7CO': Species(label="IC3H7CO", molecule=[Molecule(SMILES="CC(C)[C]=O")]),
 'IC3H7O': Species(label="IC3H7O", molecule=[Molecule(SMILES="CC(C)[O]")]),
 'IC3H7O2': Species(label="IC3H7O2", molecule=[Molecule(SMILES="CC(C)O[O]")]),
 'IC3H7O2H': Species(label="IC3H7O2H", molecule=[Molecule(SMILES="CC(C)OO")]),
 'IC4H10': Species(label="IC4H10", molecule=[Molecule(SMILES="CC(C)C")]),
 'IC4H6OH': Species(label="IC4H6OH", molecule=[Molecule(SMILES="[CH2]C(=C)CO"), Molecule(SMILES="[CH2]C(=C)CO")]),
 'IC4H7': Species(label="IC4H7", molecule=[Molecule(SMILES="[CH2]C(=C)C"), Molecule(SMILES="[CH2]C(=C)C")]),
 'IC4H7O': Species(label="IC4H7O", molecule=[Molecule(SMILES="C=C(C)C[O]")]),
 'IC4H7OH': Species(label="IC4H7OH", molecule=[Molecule(SMILES="C=C(C)CO")]),
 'IC4H7OOH': Species(label="IC4H7OOH", molecule=[Molecule(SMILES="C=C(C)COO")]),
 'IC4H8': Species(label="IC4H8", molecule=[Molecule(SMILES="C=C(C)C")]),
 'IC4H8O': Species(label="IC4H8O", molecule=[Molecule(SMILES="[CH2]C(C)C[O]")]),
 'IC4H8O2H-I': Species(label="IC4H8O2H-I", molecule=[Molecule(SMILES="[CH2]C(C)COO")]),
 'IC4H8O2H-T': Species(label="IC4H8O2H-T", molecule=[Molecule(SMILES="C[C](C)COO")]),
 'IC4H8OH': Species(label="IC4H8OH", molecule=[Molecule(SMILES="C[C](C)CO")]),
 'IC4H8OOH-IO2': Species(label="IC4H8OOH-IO2", molecule=[Molecule(SMILES="CC(CO[O])COO")]),
 'IC4H8OOH-TO2': Species(label="IC4H8OOH-TO2", molecule=[Molecule(SMILES="CC(C)(COO)O[O]")]),
 'IC4H9': Species(label="IC4H9", molecule=[Molecule(SMILES="[CH2]C(C)C")]),
 'IC4H9O': Species(label="IC4H9O", molecule=[Molecule(SMILES="CC(C)C[O]")]),
 'IC4H9O2': Species(label="IC4H9O2", molecule=[Molecule(SMILES="CC(C)CO[O]")]),
 'IC4H9O2H': Species(label="IC4H9O2H", molecule=[Molecule(SMILES="CC(C)COO")]),
 'IC4KETII': Species(label="IC4KETII", molecule=[Molecule(SMILES="CC(C=O)COO")]),
 'IC4KETIT': Species(label="IC4KETIT", molecule=[Molecule(SMILES="CC(C)(C=O)OO")]),
 'IIC4H7Q2-I': Species(label="IIC4H7Q2-I", molecule=[Molecule(SMILES="[CH2]C(COO)COO")]),
 'IIC4H7Q2-T': Species(label="IIC4H7Q2-T", molecule=[Molecule(SMILES="C[C](COO)COO")]),
 'IO2C4H8OH': Species(label="IO2C4H8OH", molecule=[Molecule(SMILES="CC(C)(CO)O[O]")]),
 'MVOX': Species(label="MVOX", molecule=[Molecule(SMILES="C=CC1CC(C)O1")]),
 'NC3H7': Species(label="NC3H7", molecule=[Molecule(SMILES="[CH2]CC")]),
 'NC3H7CHO': Species(label="NC3H7CHO", molecule=[Molecule(SMILES="CCCC=O")]),
 'NC3H7CO': Species(label="NC3H7CO", molecule=[Molecule(SMILES="CCC[C]=O")]),
 'NC3H7COC2H4P': Species(label="NC3H7COC2H4P", molecule=[Molecule(SMILES="[CH2]CC(=O)CCC")]),
 'NC3H7COC2H4S': Species(label="NC3H7COC2H4S", molecule=[Molecule(SMILES="C[CH]C(=O)CCC"), Molecule(SMILES="CC=C([O])CCC")]),
 'NC3H7COC2H5': Species(label="NC3H7COC2H5", molecule=[Molecule(SMILES="CCCC(=O)CC")]),
 'NC3H7COCH2': Species(label="NC3H7COCH2", molecule=[Molecule(SMILES="[CH2]C(=O)CCC"), Molecule(SMILES="C=C([O])CCC")]),
 'NC3H7COCH3': Species(label="NC3H7COCH3", molecule=[Molecule(SMILES="CCCC(C)=O")]),
 'NC3H7O': Species(label="NC3H7O", molecule=[Molecule(SMILES="CCC[O]")]),
 'NC3H7O2': Species(label="NC3H7O2", molecule=[Molecule(SMILES="CCCO[O]")]),
 'NC3H7O2H': Species(label="NC3H7O2H", molecule=[Molecule(SMILES="CCCOO")]),
 'NC4H9CHO': Species(label="NC4H9CHO", molecule=[Molecule(SMILES="CCCCC=O")]),
 'NC4H9CO': Species(label="NC4H9CO", molecule=[Molecule(SMILES="CCCC[C]=O")]),
 'NC4H9COCH2': Species(label="NC4H9COCH2", molecule=[Molecule(SMILES="[CH2]C(=O)CCCC"), Molecule(SMILES="C=C([O])CCCC")]),
 'NC4H9COCH3': Species(label="NC4H9COCH3", molecule=[Molecule(SMILES="CCCCC(C)=O")]),
 'NC4KET12': Species(label="NC4KET12", molecule=[Molecule(SMILES="CCC(C=O)OO")]),
 'NC4KET13': Species(label="NC4KET13", molecule=[Molecule(SMILES="CC(CC=O)OO")]),
 'NC4KET14': Species(label="NC4KET14", molecule=[Molecule(SMILES="O=CCCCOO")]),
 'NC4KET21': Species(label="NC4KET21", molecule=[Molecule(SMILES="CCC(=O)COO")]),
 'NC4KET23': Species(label="NC4KET23", molecule=[Molecule(SMILES="CC(=O)C(C)OO")]),
 'NC4KET24': Species(label="NC4KET24", molecule=[Molecule(SMILES="CC(=O)CCOO")]),
 'NC5H11CHO': Species(label="NC5H11CHO", molecule=[Molecule(SMILES="CCCCCC=O")]),
 'NC5H11CO': Species(label="NC5H11CO", molecule=[Molecule(SMILES="CCCCC[C]=O")]),
 'NC5H12': Species(label="NC5H12", molecule=[Molecule(SMILES="CCCCC")]),
 'NC5KET12': Species(label="NC5KET12", molecule=[Molecule(SMILES="CCCC(C=O)OO")]),
 'NC5KET13': Species(label="NC5KET13", molecule=[Molecule(SMILES="CCC(CC=O)OO")]),
 'NC5KET14': Species(label="NC5KET14", molecule=[Molecule(SMILES="CC(CCC=O)OO")]),
 'NC5KET15': Species(label="NC5KET15", molecule=[Molecule(SMILES="O=CCCCCOO")]),
 'NC5KET21': Species(label="NC5KET21", molecule=[Molecule(SMILES="CCCC(=O)COO")]),
 'NC5KET23': Species(label="NC5KET23", molecule=[Molecule(SMILES="CCC(OO)C(C)=O")]),
 'NC5KET24': Species(label="NC5KET24", molecule=[Molecule(SMILES="CC(=O)CC(C)OO")]),
 'NC5KET25': Species(label="NC5KET25", molecule=[Molecule(SMILES="CC(=O)CCCOO")]),
 'NC5KET31': Species(label="NC5KET31", molecule=[Molecule(SMILES="CCC(=O)CCOO")]),
 'NC5KET32': Species(label="NC5KET32", molecule=[Molecule(SMILES="CCC(=O)C(C)OO")]),
 'NC6D1KET34': Species(label="NC6D1KET34", molecule=[Molecule(SMILES="C=CC(=O)C(CC)OO")]),
 'NC6D1KET35': Species(label="NC6D1KET35", molecule=[Molecule(SMILES="C=CC(=O)CC(C)OO")]),
 'NC6D1KET36': Species(label="NC6D1KET36", molecule=[Molecule(SMILES="C=CC(=O)CCCOO")]),
 'NC6D1KET43': Species(label="NC6D1KET43", molecule=[Molecule(SMILES="C=CC(OO)C(=O)CC")]),
 'NC6D1KET45': Species(label="NC6D1KET45", molecule=[Molecule(SMILES="C=CCC(=O)C(C)OO")]),
 'NC6D1KET46': Species(label="NC6D1KET46", molecule=[Molecule(SMILES="C=CCC(=O)CCOO")]),
 'NC6D1KET53': Species(label="NC6D1KET53", molecule=[Molecule(SMILES="C=CC(CC(C)=O)OO")]),
 'NC6D1KET54': Species(label="NC6D1KET54", molecule=[Molecule(SMILES="C=CCC(OO)C(C)=O")]),
 'NC6D1KET56': Species(label="NC6D1KET56", molecule=[Molecule(SMILES="C=CCCC(=O)COO")]),
 'NC6D1KET63': Species(label="NC6D1KET63", molecule=[Molecule(SMILES="C=CC(CCC=O)OO")]),
 'NC6D1KET64': Species(label="NC6D1KET64", molecule=[Molecule(SMILES="C=CCC(CC=O)OO")]),
 'NC6D1KET65': Species(label="NC6D1KET65", molecule=[Molecule(SMILES="C=CCCC(C=O)OO")]),
 'NC6D2KET45': Species(label="NC6D2KET45", molecule=[Molecule(SMILES="CC=CC(=O)C(C)OO")]),
 'NC6D2KET46': Species(label="NC6D2KET46", molecule=[Molecule(SMILES="CC=CC(=O)CCOO")]),
 'NC6D2KET54': Species(label="NC6D2KET54", molecule=[Molecule(SMILES="CC=CC(OO)C(C)=O")]),
 'NC6D2KET56': Species(label="NC6D2KET56", molecule=[Molecule(SMILES="CC=CCC(=O)COO")]),
 'NC6D2KET64': Species(label="NC6D2KET64", molecule=[Molecule(SMILES="CC=CC(CC=O)OO")]),
 'NC6D2KET65': Species(label="NC6D2KET65", molecule=[Molecule(SMILES="CC=CCC(C=O)OO")]),
 'NC6D3KET12': Species(label="NC6D3KET12", molecule=[Molecule(SMILES="CCC=CC(C=O)OO")]),
 'NC6D3KET21': Species(label="NC6D3KET21", molecule=[Molecule(SMILES="CCC=CC(=O)COO")]),
 'NC6H14': Species(label="NC6H14", molecule=[Molecule(SMILES="CCCCCC")]),
 'NC6KET12': Species(label="NC6KET12", molecule=[Molecule(SMILES="CCCCC(C=O)OO")]),
 'NC6KET13': Species(label="NC6KET13", molecule=[Molecule(SMILES="CCCC(CC=O)OO")]),
 'NC6KET14': Species(label="NC6KET14", molecule=[Molecule(SMILES="CCC(CCC=O)OO")]),
 'NC6KET15': Species(label="NC6KET15", molecule=[Molecule(SMILES="CC(CCCC=O)OO")]),
 'NC6KET21': Species(label="NC6KET21", molecule=[Molecule(SMILES="CCCCC(=O)COO")]),
 'NC6KET23': Species(label="NC6KET23", molecule=[Molecule(SMILES="CCCC(OO)C(C)=O")]),
 'NC6KET24': Species(label="NC6KET24", molecule=[Molecule(SMILES="CCC(CC(C)=O)OO")]),
 'NC6KET25': Species(label="NC6KET25", molecule=[Molecule(SMILES="CC(=O)CCC(C)OO")]),
 'NC6KET26': Species(label="NC6KET26", molecule=[Molecule(SMILES="CC(=O)CCCCOO")]),
 'NC6KET31': Species(label="NC6KET31", molecule=[Molecule(SMILES="CCCC(=O)CCOO")]),
 'NC6KET32': Species(label="NC6KET32", molecule=[Molecule(SMILES="CCCC(=O)C(C)OO")]),
 'NC6KET34': Species(label="NC6KET34", molecule=[Molecule(SMILES="CCC(=O)C(CC)OO")]),
 'NC6KET35': Species(label="NC6KET35", molecule=[Molecule(SMILES="CCC(=O)CC(C)OO")]),
 'NC6KET36': Species(label="NC6KET36", molecule=[Molecule(SMILES="CCC(=O)CCCOO")]),
 'NC7H16': Species(label="NC7H16", molecule=[Molecule(SMILES="CCCCCCC")]),
 'NC7KET12': Species(label="NC7KET12", molecule=[Molecule(SMILES="CCCCCC(C=O)OO")]),
 'NC7KET13': Species(label="NC7KET13", molecule=[Molecule(SMILES="CCCCC(CC=O)OO")]),
 'NC7KET14': Species(label="NC7KET14", molecule=[Molecule(SMILES="CCCC(CCC=O)OO")]),
 'NC7KET15': Species(label="NC7KET15", molecule=[Molecule(SMILES="CCC(CCCC=O)OO")]),
 'NC7KET21': Species(label="NC7KET21", molecule=[Molecule(SMILES="CCCCCC(=O)COO")]),
 'NC7KET23': Species(label="NC7KET23", molecule=[Molecule(SMILES="CCCCC(OO)C(C)=O")]),
 'NC7KET24': Species(label="NC7KET24", molecule=[Molecule(SMILES="CCCC(CC(C)=O)OO")]),
 'NC7KET25': Species(label="NC7KET25", molecule=[Molecule(SMILES="CCC(CCC(C)=O)OO")]),
 'NC7KET26': Species(label="NC7KET26", molecule=[Molecule(SMILES="CC(=O)CCCC(C)OO")]),
 'NC7KET31': Species(label="NC7KET31", molecule=[Molecule(SMILES="CCCCC(=O)CCOO")]),
 'NC7KET32': Species(label="NC7KET32", molecule=[Molecule(SMILES="CCCCC(=O)C(C)OO")]),
 'NC7KET34': Species(label="NC7KET34", molecule=[Molecule(SMILES="CCCC(OO)C(=O)CC")]),
 'NC7KET35': Species(label="NC7KET35", molecule=[Molecule(SMILES="CCC(=O)CC(CC)OO")]),
 'NC7KET36': Species(label="NC7KET36", molecule=[Molecule(SMILES="CCC(=O)CCC(C)OO")]),
 'NC7KET37': Species(label="NC7KET37", molecule=[Molecule(SMILES="CCC(=O)CCCCOO")]),
 'NC7KET41': Species(label="NC7KET41", molecule=[Molecule(SMILES="CCCC(=O)CCCOO")]),
 'NC7KET42': Species(label="NC7KET42", molecule=[Molecule(SMILES="CCCC(=O)CC(C)OO")]),
 'NC7KET43': Species(label="NC7KET43", molecule=[Molecule(SMILES="CCCC(=O)C(CC)OO")]),
 'O': Species(label="O", molecule=[Molecule(SMILES="[O]")]),
 'O2': Species(label="O2", molecule=[Molecule(SMILES="[O][O]")]),
 'O2C2H4OH': Species(label="O2C2H4OH", molecule=[Molecule(SMILES="[O]OCCO")]),
 'O2C4H8CHO': Species(label="O2C4H8CHO", molecule=[Molecule(SMILES="CC(C)(C=O)CO[O]")]),
 'O2C5H10OH-1': Species(label="O2C5H10OH-1", molecule=[Molecule(SMILES="CCCC(CO)O[O]")]),
 'O2C5H10OH-2': Species(label="O2C5H10OH-2", molecule=[Molecule(SMILES="CCC(O[O])C(C)O")]),
 'O2C6H12OH-1': Species(label="O2C6H12OH-1", molecule=[Molecule(SMILES="CCCCC(CO)O[O]")]),
 'O2C6H12OH-2': Species(label="O2C6H12OH-2", molecule=[Molecule(SMILES="CCCC(O[O])C(C)O")]),
 'O2C6H12OH-3': Species(label="O2C6H12OH-3", molecule=[Molecule(SMILES="CCC(O)C(CC)O[O]")]),
 'O2C7H14OH-1': Species(label="O2C7H14OH-1", molecule=[Molecule(SMILES="CCCCCC(CO)O[O]")]),
 'O2C7H14OH-2': Species(label="O2C7H14OH-2", molecule=[Molecule(SMILES="CCCCC(O[O])C(C)O")]),
 'O2C7H14OH-3': Species(label="O2C7H14OH-3", molecule=[Molecule(SMILES="CCCC(O[O])C(O)CC")]),
 'O2CH2OCH2O2H': Species(label="O2CH2OCH2O2H", molecule=[Molecule(SMILES="[O]OCOCOO")]),
 'O2CHO': Species(label="O2CHO", molecule=[Molecule(SMILES="[O]OC=O")]),
 'O2HC4H8CO': Species(label="O2HC4H8CO", molecule=[Molecule(SMILES="CC(C)([C]=O)COO")]),
 'OCH2O2H': Species(label="OCH2O2H", molecule=[Molecule(SMILES="[O]COO")]),
 'OCH2OCHO': Species(label="OCH2OCHO", molecule=[Molecule(SMILES="[O]COC=O")]),
 'OCHO': Species(label="OCHO", molecule=[Molecule(SMILES="[O]C=O"), Molecule(SMILES="[O]C=O")]),
 'OH': Species(label="OH", molecule=[Molecule(SMILES="[OH]")]),
 'PC2H4COC2H3': Species(label="PC2H4COC2H3", molecule=[Molecule(SMILES="[CH2]CC(=O)C=C")]),
 'PC2H4OH': Species(label="PC2H4OH", molecule=[Molecule(SMILES="[CH2]CO")]),
 'PC4H8OH': Species(label="PC4H8OH", molecule=[Molecule(SMILES="CC[CH]CO")]),
 'PC4H9': Species(label="PC4H9", molecule=[Molecule(SMILES="[CH2]CCC")]),
 'PC4H9O': Species(label="PC4H9O", molecule=[Molecule(SMILES="CCCC[O]")]),
 'PC4H9O2': Species(label="PC4H9O2", molecule=[Molecule(SMILES="CCCCO[O]")]),
 'PC4H9O2H': Species(label="PC4H9O2H", molecule=[Molecule(SMILES="CCCCOO")]),
 'SC2H4COC2H3': Species(label="SC2H4COC2H3", molecule=[Molecule(SMILES="C=CC(=O)[CH]C"), Molecule(SMILES="C=CC([O])=CC")]),
 'SC2H4OH': Species(label="SC2H4OH", molecule=[Molecule(SMILES="C[CH]O")]),
 'SC3H5CHO': Species(label="SC3H5CHO", molecule=[Molecule(SMILES="CC=CC=O")]),
 'SC3H5CO': Species(label="SC3H5CO", molecule=[Molecule(SMILES="CC=C[C]=O"), Molecule(SMILES="C[CH]C=C=O")]),
 'SC4H8OH': Species(label="SC4H8OH", molecule=[Molecule(SMILES="C[CH]C(C)O")]),
 'SC4H9': Species(label="SC4H9", molecule=[Molecule(SMILES="C[CH]CC")]),
 'SC4H9O': Species(label="SC4H9O", molecule=[Molecule(SMILES="CCC(C)[O]")]),
 'SC4H9O2': Species(label="SC4H9O2", molecule=[Molecule(SMILES="CCC(C)O[O]")]),
 'SC4H9O2H': Species(label="SC4H9O2H", molecule=[Molecule(SMILES="CCC(C)OO")]),
 'TC3H6CHO': Species(label="TC3H6CHO", molecule=[Molecule(SMILES="C[C](C)C=O"), Molecule(SMILES="CC(C)=C[O]")]),
 'TC3H6O2CHO': Species(label="TC3H6O2CHO", molecule=[Molecule(SMILES="CC(C)(C=O)O[O]")]),
 'TC3H6O2HCO': Species(label="TC3H6O2HCO", molecule=[Molecule(SMILES="CC(C)([C]=O)OO")]),
 'TC3H6OCHO': Species(label="TC3H6OCHO", molecule=[Molecule(SMILES="CC(C)([O])C=O")]),
 'TC3H6OH': Species(label="TC3H6OH", molecule=[Molecule(SMILES="C[C](C)O")]),
 'TC3H6OHCHO': Species(label="TC3H6OHCHO", molecule=[Molecule(SMILES="CC(C)(O)C=O")]),
 'TC4H8CHO': Species(label="TC4H8CHO", molecule=[Molecule(SMILES="[CH2]C(C)(C)C=O")]),
 'TC4H8O2H-I': Species(label="TC4H8O2H-I", molecule=[Molecule(SMILES="[CH2]C(C)(C)OO")]),
 'TC4H8OOH-IO2': Species(label="TC4H8OOH-IO2", molecule=[Molecule(SMILES="CC(C)(CO[O])OO")]),
 'TC4H9': Species(label="TC4H9", molecule=[Molecule(SMILES="C[C](C)C")]),
 'TC4H9O': Species(label="TC4H9O", molecule=[Molecule(SMILES="CC(C)(C)[O]")]),
 'TC4H9O2': Species(label="TC4H9O2", molecule=[Molecule(SMILES="CC(C)(C)O[O]")]),
 'TC4H9O2H': Species(label="TC4H9O2H", molecule=[Molecule(SMILES="CC(C)(C)OO")]),
 'TIC4H7Q2-I': Species(label="TIC4H7Q2-I", molecule=[Molecule(SMILES="[CH2]C(C)(COO)OO")]),
 'VTHF': Species(label="VTHF", molecule=[Molecule(SMILES="C=CC1CCCO1")])}
In [7]:
speciesList = species_dict.values()
len(speciesList)
Out[7]:
625
In [8]:
print "These species have not been identified:"
rs = [str(r).split() for r in parser.reactions]
for s in parser.speciesList:
    if s.label not in species_dict:
        print s.label,
        print "which participates in {} reactions".format(sum([s.label in r for r in rs]))
These species have not been identified:
N2 which participates in 0 reactions
AR which participates in 0 reactions
HE which participates in 0 reactions
ETC6 which participates in 0 reactions
KES1 which participates in 0 reactions
C6H111O2H-3 which participates in 0 reactions
C5H91O2-3 which participates in 0 reactions
C5H91O2-4 which participates in 0 reactions
C5H91O2-5 which participates in 0 reactions
C5H81OOH3-4 which participates in 0 reactions
C5H81OOH3-5 which participates in 0 reactions
C5H81OOH4-3 which participates in 0 reactions
C5H81OOH4-5 which participates in 0 reactions
C5H81OOH5-4 which participates in 0 reactions
C5H81OOH5-3 which participates in 0 reactions
C5H92O2-1 which participates in 0 reactions
C5H81OOH3-4O2 which participates in 0 reactions
C5H81OOH3-5O2 which participates in 0 reactions
C5H81OOH4-3O2 which participates in 0 reactions
C5H81OOH4-5O2 which participates in 0 reactions
C5H81OOH5-3O2 which participates in 0 reactions
C5H81OOH5-4O2 which participates in 0 reactions
NC5D1KET34 which participates in 0 reactions
NC5D1KET35 which participates in 0 reactions
NC5D1KET43 which participates in 0 reactions
NC5D1KET45 which participates in 0 reactions
NC5D1KET53 which participates in 0 reactions
NC5D1KET54 which participates in 0 reactions
CY3C5H8O which participates in 0 reactions
In [9]:
def is_unimolecular_dissociation(cti_reaction):
    "One reactant and two products"
    return ( sum([nu for nu,spec in cti_reaction.reactants]) == 1 
           and sum([nu for nu,spec in cti_reaction.products]) == 2)
def is_bimolecular_recombination(cti_reaction):
    "Two reactants and one product"
    return ( sum([nu for nu,spec in cti_reaction.reactants]) == 2 
           and sum([nu for nu,spec in cti_reaction.products]) == 1)

def get_rmg_species(cti_species):
    "get the RMG species corresponding to the cti parser species"
    return species_dict[cti_species.label]

def is_radical_recombination(r):
    if not is_bimolecular_recombination(r): return False
    if r.reactants[0][0] == 2:
        if not get_rmg_species(r.reactants[0][1]).isRadical(): return False
        
def is_homolytic_fission(r):
    "reverse is radical recombination"
    raise NotImplementedError


for r in parser.reactions:
    print r
    print r.reactants
    print r.products
    print r.kinetics
    if is_unimolecular_dissociation(r): break
    if is_radical_recombination(r): break
H + O2 -> O + OH
[(1, <cantera.ck2cti.Species object at 0x10821ecd0>), (1, <cantera.ck2cti.Species object at 0x10821eb50>)]
[(1, <cantera.ck2cti.Species object at 0x10821ef50>), (1, <cantera.ck2cti.Species object at 0x10821efd0>)]
<cantera.ck2cti.Arrhenius object at 0x1161d6a10>
O + OH -> H + O2
[(1, <cantera.ck2cti.Species object at 0x10821ef50>), (1, <cantera.ck2cti.Species object at 0x10821efd0>)]
[(1, <cantera.ck2cti.Species object at 0x10821ecd0>), (1, <cantera.ck2cti.Species object at 0x10821eb50>)]
<cantera.ck2cti.Arrhenius object at 0x1161d6a90>
O + H2 -> H + OH
[(1, <cantera.ck2cti.Species object at 0x10821ef50>), (1, <cantera.ck2cti.Species object at 0x10821eed0>)]
[(1, <cantera.ck2cti.Species object at 0x10821ecd0>), (1, <cantera.ck2cti.Species object at 0x10821efd0>)]
<cantera.ck2cti.Arrhenius object at 0x1161d6ad0>
H + OH -> O + H2
[(1, <cantera.ck2cti.Species object at 0x10821ecd0>), (1, <cantera.ck2cti.Species object at 0x10821efd0>)]
[(1, <cantera.ck2cti.Species object at 0x10821ef50>), (1, <cantera.ck2cti.Species object at 0x10821eed0>)]
<cantera.ck2cti.Arrhenius object at 0x1161d6b90>
OH + H2 -> H + H2O
[(1, <cantera.ck2cti.Species object at 0x10821efd0>), (1, <cantera.ck2cti.Species object at 0x10821eed0>)]
[(1, <cantera.ck2cti.Species object at 0x10821ecd0>), (1, <cantera.ck2cti.Species object at 0x10821ee10>)]
<cantera.ck2cti.Arrhenius object at 0x1161d6bd0>
H + H2O -> OH + H2
[(1, <cantera.ck2cti.Species object at 0x10821ecd0>), (1, <cantera.ck2cti.Species object at 0x10821ee10>)]
[(1, <cantera.ck2cti.Species object at 0x10821efd0>), (1, <cantera.ck2cti.Species object at 0x10821eed0>)]
<cantera.ck2cti.Arrhenius object at 0x1161d6c90>
O + H2O -> OH + OH
[(1, <cantera.ck2cti.Species object at 0x10821ef50>), (1, <cantera.ck2cti.Species object at 0x10821ee10>)]
[(1, <cantera.ck2cti.Species object at 0x10821efd0>), (1, <cantera.ck2cti.Species object at 0x10821efd0>)]
<cantera.ck2cti.Arrhenius object at 0x1161d6cd0>
OH + OH -> O + H2O
[(1, <cantera.ck2cti.Species object at 0x10821efd0>), (1, <cantera.ck2cti.Species object at 0x10821efd0>)]
[(1, <cantera.ck2cti.Species object at 0x10821ef50>), (1, <cantera.ck2cti.Species object at 0x10821ee10>)]
<cantera.ck2cti.Arrhenius object at 0x1161d6d90>
H2 -> H + H
[(1, <cantera.ck2cti.Species object at 0x10821eed0>)]
[(1, <cantera.ck2cti.Species object at 0x10821ecd0>), (1, <cantera.ck2cti.Species object at 0x10821ecd0>)]
<cantera.ck2cti.ThirdBody object at 0x1161d6e10>
In [10]:
rxnFamilies = ['R_Recombination']  # Only looking at R_Recombination
rmgDatabase = RMGDatabase()
databasePath = os.path.abspath(os.path.join(os.getenv('RMGpy', '..'), '..', 'RMG-database', 'input'))
print(databasePath)
rmgDatabase.load(databasePath,
                 kineticsFamilies=rxnFamilies,
                 transportLibraries=[],
                 reactionLibraries=[],
                 seedMechanisms=[],
                 thermoLibraries=['primaryThermoLibrary', 'BurkeH2O2', 'thermo_DFT_CCSDTF12_BAC', 'CBS_QB3_1dHR' ],
                 solvation=False,
                )
INFO:root:Loading thermodynamics library from primaryThermoLibrary.py in /Users/rwest/Code/RMG-database/input/thermo/libraries...
INFO:root:Loading thermodynamics library from BurkeH2O2.py in /Users/rwest/Code/RMG-database/input/thermo/libraries...
INFO:root:Loading thermodynamics library from thermo_DFT_CCSDTF12_BAC.py in /Users/rwest/Code/RMG-database/input/thermo/libraries...
INFO:root:Loading thermodynamics library from CBS_QB3_1dHR.py in /Users/rwest/Code/RMG-database/input/thermo/libraries...
INFO:root:Loading thermodynamics group database from /Users/rwest/Code/RMG-database/input/thermo/groups...
/Users/rwest/Code/RMG-database/input
INFO:root:Loading transport group database from /Users/rwest/Code/RMG-database/input/transport/groups...
INFO:root:Loading the user-specified kinetics families from /Users/rwest/Code/RMG-database/input/kinetics/families
INFO:root:Loading frequencies group database from /Users/rwest/Code/RMG-database/input/statmech/groups...
In [11]:
str(r)
Out[11]:
'H2 -> H + H'
In [12]:
def expand_reagent_list(cti_reagent_list):
    """
    Expand a list of tuples like
    [(2,'A'),(1,'B'),(1,'B')]
    (which is how cantera reactions have their reactants and products)
    into a straightforward list like
    ['A', 'A', 'B', 'B']
    """
    # cti_reagent_list = [(2,'A'),(1,'B'),(1,'B')]
    reagents=[]
    for nu,species in cti_reagent_list:
        reagents.extend([species]*nu)
    return reagents
In [13]:
# Generate resonance isomers
for species in speciesList:
    species.generateResonanceIsomers()
    if len(species.molecule)>1:
        print(species.label, species.molecule)
('C4H8CHO-4', [Molecule(SMILES="CCC[CH]C=O"), Molecule(SMILES="CCCC=C[O]")])
('C2H5COC2H4S', [Molecule(SMILES="C[CH]C(=O)CC"), Molecule(SMILES="CC=C([O])CC")])
('CH3COCH2', [Molecule(SMILES="[CH2]C(C)=O"), Molecule(SMILES="C=C(C)[O]")])
('IC3H5CO', [Molecule(SMILES="C=C(C)[C]=O"), Molecule(SMILES="[CH2]C(C)=C=O")])
('C6H102OOH5-4', [Molecule(SMILES="CC=C[CH]C(C)OO"), Molecule(SMILES="C[CH]C=CC(C)OO")])
('C2H5COCH2', [Molecule(SMILES="[CH2]C(=O)CC"), Molecule(SMILES="C=C([O])CC")])
('NC3H7COCH2', [Molecule(SMILES="[CH2]C(=O)CCC"), Molecule(SMILES="C=C([O])CCC")])
('C3H6COCH3-3', [Molecule(SMILES="CCC=C(C)[O]"), Molecule(SMILES="CC[CH]C(C)=O")])
('IC4H7', [Molecule(SMILES="[CH2]C(=C)C"), Molecule(SMILES="[CH2]C(=C)C")])
('C5H10CHO-5', [Molecule(SMILES="CCCC[CH]C=O"), Molecule(SMILES="CCCCC=C[O]")])
('HCCO', [Molecule(SMILES="C#C[O]"), Molecule(SMILES="[CH]=C=O")])
('C5H92-4', [Molecule(SMILES="C[CH]C=CC"), Molecule(SMILES="C[CH]C=CC")])
('C4H71-3', [Molecule(SMILES="C=C[CH]C"), Molecule(SMILES="[CH2]C=CC")])
('CH2CHO', [Molecule(SMILES="[CH2]C=O"), Molecule(SMILES="C=C[O]")])
('C6H102OOH6-4', [Molecule(SMILES="CC=C[CH]CCOO"), Molecule(SMILES="C[CH]C=CCCOO")])
('C3H6CHO-3', [Molecule(SMILES="CC[CH]C=O"), Molecule(SMILES="CCC=C[O]")])
('C5H91-3', [Molecule(SMILES="[CH2]C=CCC"), Molecule(SMILES="C=C[CH]CC")])
('OCHO', [Molecule(SMILES="[O]C=O"), Molecule(SMILES="[O]C=O")])
('C6H101OOH5-3', [Molecule(SMILES="[CH2]C=CCC(C)OO"), Molecule(SMILES="C=C[CH]CC(C)OO")])
('C6H101OOH6-3', [Molecule(SMILES="[CH2]C=CCCCOO"), Molecule(SMILES="C=C[CH]CCCOO")])
('C3H6COC2H5-3', [Molecule(SMILES="CC[CH]C(=O)CC"), Molecule(SMILES="CCC=C([O])CC")])
('C3H2', [Molecule(SMILES="[CH]=C=[CH]"), Molecule(SMILES="[CH]C#C"), Molecule(SMILES="[CH]C#C")])
('C3H3', [Molecule(SMILES="C#C[CH2]"), Molecule(SMILES="[CH]=C=C")])
('C4H7CO1-1', [Molecule(SMILES="CCC=C[C]=O"), Molecule(SMILES="CC[CH]C=C=O")])
('C4H8COCH3-4', [Molecule(SMILES="CCCC=C(C)[O]"), Molecule(SMILES="CCC[CH]C(C)=O")])
('IC4H6OH', [Molecule(SMILES="[CH2]C(=C)CO"), Molecule(SMILES="[CH2]C(=C)CO")])
('C3H5-A', [Molecule(SMILES="[CH2]C=C"), Molecule(SMILES="[CH2]C=C")])
('CH3CO2', [Molecule(SMILES="CC([O])=O"), Molecule(SMILES="CC([O])=O")])
('C6H101OOH4-3', [Molecule(SMILES="C=C[CH]C(CC)OO"), Molecule(SMILES="[CH2]C=CC(CC)OO")])
('C6H112-4', [Molecule(SMILES="CC=C[CH]CC"), Molecule(SMILES="C[CH]C=CCC")])
('SC3H5CO', [Molecule(SMILES="CC=C[C]=O"), Molecule(SMILES="C[CH]C=C=O")])
('NC3H7COC2H4S', [Molecule(SMILES="C[CH]C(=O)CCC"), Molecule(SMILES="CC=C([O])CCC")])
('CH3CHCOCH3', [Molecule(SMILES="CC=C(C)[O]"), Molecule(SMILES="C[CH]C(C)=O")])
('SC2H4COC2H3', [Molecule(SMILES="C=CC(=O)[CH]C"), Molecule(SMILES="C=CC([O])=CC")])
('NC4H9COCH2', [Molecule(SMILES="[CH2]C(=O)CCCC"), Molecule(SMILES="C=C([O])CCCC")])
('C7H132-4', [Molecule(SMILES="CC=C[CH]CCC"), Molecule(SMILES="C[CH]C=CCCC")])
('C4H6CHO1-13', [Molecule(SMILES="C[CH]C=CC=O"), Molecule(SMILES="CC=C[CH]C=O"), Molecule(SMILES="CC=CC=C[O]")])
('TC3H6CHO', [Molecule(SMILES="C[C](C)C=O"), Molecule(SMILES="CC(C)=C[O]")])
('C7H131-3', [Molecule(SMILES="[CH2]C=CCCCC"), Molecule(SMILES="C=C[CH]CCCC")])
('C6H103OOH1-2', [Molecule(SMILES="CCC=C[CH]COO"), Molecule(SMILES="CC[CH]C=CCOO")])
('C2H3CHCHO', [Molecule(SMILES="C=C[CH]C=O"), Molecule(SMILES="[CH2]C=CC=O"), Molecule(SMILES="C=CC=C[O]")])
('C7H133-5', [Molecule(SMILES="CC[CH]C=CCC"), Molecule(SMILES="CC[CH]C=CCC")])
('C2H3CO', [Molecule(SMILES="[CH2]C=C=O"), Molecule(SMILES="C=C[C]=O")])
('C4H6CHO1-43', [Molecule(SMILES="C=C[CH]CC=O"), Molecule(SMILES="[CH2]C=CCC=O")])
('C4H6CHO1-44', [Molecule(SMILES="C=CC[CH]C=O"), Molecule(SMILES="C=CCC=C[O]")])
('C6H111-3', [Molecule(SMILES="[CH2]C=CCCC"), Molecule(SMILES="C=C[CH]CCC")])
In [14]:
expand_reagent_list(r.products)
Out[14]:
[<cantera.ck2cti.Species at 0x10821ecd0>,
 <cantera.ck2cti.Species at 0x10821ecd0>]
In [15]:
def make_rmg_reaction(cti_reaction):
    """
    Make an RMG reaction from the cantera reaction.
    Reactant and species lists are Species, not Molecules.
    """
    return rmgpy.reaction.Reaction(reactants=[get_rmg_species(s) for s in expand_reagent_list(r.reactants)],
             products=[get_rmg_species(s) for s in expand_reagent_list(r.products)],
             reversible=True)
make_rmg_reaction(r)
Out[15]:

RMG normally doesn't store the atom labels once it has generated the reaction (and determined what nodes in the kinetics tree it will use), so it needs modifying to make it do so. Furthermore, because we're interested in the labels on the "product" structure (of a radical recombination reaction), these were not stored at all, previously. So RMG needs to be edited. Rather than require users of this notebook to get and compile a separate fork of RMG, we will instead monkey-patch it. Unfortunately this involves replacing a rather long and private method rmgpy.data.kinetics.family.KineticsFamily.__generateReactions. Fortunately in Python, "private" just means "harder to modify by mistake", and we can still modify it with a bit of name mangling. Most of the following cell is copied from RMG source code. To see the changes, refer to the git history of this repository.

In [16]:
def storeLabeledProductAtoms(reaction):
    """
    Store the labeled product atoms on the reaction so we can recover them later
    """
    labeledProductAtoms = []
    for product in reaction.products:
        for label, atom in product.getLabeledAtoms().items():
            labeledProductAtoms.append((label, atom))
    reaction.labeledProductAtoms = labeledProductAtoms
        
def __generateReactions(self, reactants, products=None, forward=True):
        from rmgpy.data.base import ForbiddenStructureException
        """
        Generate a list of all of the possible reactions of this family between
        the list of `reactants`. The number of reactants provided must match
        the number of reactants expected by the template, or this function
        will return an empty list. Each item in the list of reactants should
        be a list of :class:`Molecule` objects, each representing a resonance
        isomer of the species of interest.
        """

        rxnList = []; speciesList = []

        # Wrap each reactant in a list if not already done (this is done to 
        # allow for passing multiple resonance structures for each molecule)
        # This also makes a copy of the reactants list so we don't modify the
        # original
        reactants = [reactant if isinstance(reactant, list) else [reactant] for reactant in reactants]

                    
        if forward:
            template = self.forwardTemplate
        elif self.reverseTemplate is None:
            return []
        else:
            template = self.reverseTemplate

        # Unimolecular reactants: A --> products
        if len(reactants) == 1 and len(template.reactants) == 1:

            # Iterate over all resonance isomers of the reactant
            for molecule in reactants[0]:

                mappings = self._KineticsFamily__matchReactantToTemplate(molecule, template.reactants[0])
                for map in mappings:
                    reactantStructures = [molecule]
                    try:
                        productStructures = self._KineticsFamily__generateProductStructures(reactantStructures, [map], forward)
                    except ForbiddenStructureException:
                        pass
                    else:
                        if productStructures is not None:
                            rxn = self._KineticsFamily__createReaction(reactantStructures, productStructures, forward)
                            if rxn:
                                storeLabeledProductAtoms(rxn)
                                rxnList.append(rxn)

        # Bimolecular reactants: A + B --> products
        elif len(reactants) == 2 and len(template.reactants) == 2:

            moleculesA = reactants[0]
            moleculesB = reactants[1]

            # Iterate over all resonance isomers of the reactant
            for moleculeA in moleculesA:
                for moleculeB in moleculesB:

                    # Reactants stored as A + B
                    mappingsA = self._KineticsFamily__matchReactantToTemplate(moleculeA, template.reactants[0])
                    mappingsB = self._KineticsFamily__matchReactantToTemplate(moleculeB, template.reactants[1])

                    # Iterate over each pair of matches (A, B)
                    for mapA in mappingsA:
                        for mapB in mappingsB:
                            reactantStructures = [moleculeA, moleculeB]
                            try:
                                productStructures = self._KineticsFamily__generateProductStructures(reactantStructures, [mapA, mapB], forward)
                            except ForbiddenStructureException:
                                pass
                            else:
                                if productStructures is not None:
                                    rxn = self._KineticsFamily__createReaction(reactantStructures, productStructures, forward)
                                    if rxn:
                                        storeLabeledProductAtoms(rxn)
                                        rxnList.append(rxn)

                    # Only check for swapped reactants if they are different
                    if reactants[0] is not reactants[1]:

                        # Reactants stored as B + A
                        mappingsA = self._KineticsFamily__matchReactantToTemplate(moleculeA, template.reactants[1])
                        mappingsB = self._KineticsFamily__matchReactantToTemplate(moleculeB, template.reactants[0])

                        # Iterate over each pair of matches (A, B)
                        for mapA in mappingsA:
                            for mapB in mappingsB:
                                reactantStructures = [moleculeA, moleculeB]
                                try:
                                    productStructures = self._KineticsFamily__generateProductStructures(reactantStructures, [mapA, mapB], forward)
                                except ForbiddenStructureException:
                                    pass
                                else:
                                    if productStructures is not None:
                                        rxn = self._KineticsFamily__createReaction(reactantStructures, productStructures, forward)
                                        if rxn: 
                                            storeLabeledProductAtoms(rxn)
                                            rxnList.append(rxn)
        # If products is given, remove reactions from the reaction list that
        # don't generate the given products
        if products is not None:
 
            products = [product.generateResonanceIsomers() for product in products]
            
            rxnList0 = rxnList[:]
            rxnList = []
            index = 0
            for reaction in rxnList0:
            
                products0 = reaction.products if forward else reaction.reactants
                    
                # Skip reactions that don't match the given products
                match = False

                if len(products) == len(products0) == 1:
                    for product in products[0]:
                        if products0[0].isIsomorphic(product):
                            match = True
                            break
                elif len(products) == len(products0) == 2:
                    for productA in products[0]:
                        for productB in products[1]:
                            if products0[0].isIsomorphic(productA) and products0[1].isIsomorphic(productB):
                                match = True
                                break
                            elif products0[0].isIsomorphic(productB) and products0[1].isIsomorphic(productA):
                                match = True
                                break
                elif len(products) == len(products0):
                    raise NotImplementedError("Can't yet filter reactions with {} products".format(len(products)))
                    
                if match: 
                    rxnList.append(reaction)

        
        
        # The reaction list may contain duplicates of the same reaction
        # These duplicates should be combined (by increasing the degeneracy of
        # one of the copies and removing the others)
        index0 = 0
        while index0 < len(rxnList):
            reaction0 = rxnList[index0]
            
            products0 = reaction0.products if forward else reaction0.reactants
            products0 = [product.generateResonanceIsomers() for product in products0]
            
            # Remove duplicates from the reaction list
            index = index0 + 1
            while index < len(rxnList):
                reaction = rxnList[index]
            
                products = reaction.products if forward else reaction.reactants
                
                # We know the reactants are the same, so we only need to compare the products
                match = False
                if len(products) == len(products0) == 1:
                    for product in products0[0]: # for each resonance isomer of the only product0
                        if products[0].isIsomorphic(product):
                            match = True
                            break
                elif len(products) == len(products0) == 2:
                    for productA in products0[0]:
                        for productB in products0[1]:
                            if products[0].isIsomorphic(productA) and products[1].isIsomorphic(productB):
                                match = True
                                break
                            elif products[0].isIsomorphic(productB) and products[1].isIsomorphic(productA):
                                match = True
                                break
                elif len(products) == len(products0) == 3:
                    for productA, productB, productC in itertools.product(products0[0], products0[1], products0[2]):
                    # This is equivalent to three nested for loops,
                    # but allows us to break out of them all at once
                    # with a single break statement.
                        if (    products[0].isIsomorphic(productA) and
                                products[1].isIsomorphic(productB) and
                                products[2].isIsomorphic(productC) ):
                            match = True
                            break
                        elif (  products[0].isIsomorphic(productA) and
                                products[1].isIsomorphic(productC) and
                                products[2].isIsomorphic(productB) ):
                            match = True
                            break
                        elif (  products[0].isIsomorphic(productB) and
                                products[1].isIsomorphic(productA) and
                                products[2].isIsomorphic(productC) ):
                            match = True
                            break
                        elif (  products[0].isIsomorphic(productC) and
                                products[1].isIsomorphic(productA) and
                                products[2].isIsomorphic(productB) ):
                            match = True
                            break
                        elif (  products[0].isIsomorphic(productB) and
                                products[1].isIsomorphic(productC) and
                                products[2].isIsomorphic(productA) ):
                            match = True
                            break
                        elif (  products[0].isIsomorphic(productC) and
                                products[1].isIsomorphic(productB) and
                                products[2].isIsomorphic(productA) ):
                            match = True
                            break
                elif len(products) == len(products0):
                    raise NotImplementedError(
                        "Can't yet check degeneracy of reactions with {0} products".format(len(products))
                        )

                # If we found a match, remove it from the list
                # Also increment the reaction path degeneracy of the remaining reaction
                if match:
                    rxnList.remove(reaction)
                    reaction0.degeneracy += 1
                else:
                    index += 1
            
            index0 += 1
        
        # For R_Recombination reactions, the degeneracy is twice what it should
        # be, so divide those by two
        # This is hardcoding of reaction families!
        if self.label.lower().startswith('r_recombination'):
            for rxn in rxnList:
                assert(rxn.degeneracy % 2 == 0)
                rxn.degeneracy /= 2
                
        # Determine the reactant-product pairs to use for flux analysis
        # Also store the reaction template (useful so we can easily get the kinetics later)
        for reaction in rxnList:
            
            # Restore the labeled atoms long enough to generate some metadata
            for reactant in reaction.reactants:
                reactant.clearLabeledAtoms()
            for label, atom in reaction.labeledAtoms:
                atom.label = label
            
            # Generate metadata about the reaction that we will need later
            reaction.pairs = self.getReactionPairs(reaction)
            reaction.template = self.getReactionTemplateLabels(reaction)
            if not forward:
                reaction.degeneracy = self.calculateDegeneracy(reaction)

            # Unlabel the atoms
            for label, atom in reaction.labeledAtoms:
                atom.label = ''
            
            # We're done with the labeled atoms, so delete the attribute
            # MODIFICATION (commented the following line)
            # del reaction.labeledAtoms
            # END MOD
            
        # This reaction list has only checked for duplicates within itself, not
        # with the global list of reactions
        return rxnList

rmgpy.data.kinetics.family.KineticsFamily._KineticsFamily__generateReactions = __generateReactions
In [17]:
class NoMatchingReactionsException(Exception):
    "Couldn't find a matching radical recombination reaction."
    pass
class MultipleMatchingReactionsException(Exception):
    "Found more than one radical recombination reaction that matches."
    def __init__(self, message, reactions=None):
        super(Exception, self).__init__(self, message)
        self.reactions = reactions or []
class CombinedMoleculeIsRadicalException(Exception):
    "The product of the matching radical recombination is itself a radical."
    def __init__(self, message, species=None):
        super(Exception, self).__init__(self, message)
        self.species = species
    

def make_labeled_rmg_reaction(cantera_reaction):

    unlabeled_rmg_reaction = make_rmg_reaction(cantera_reaction)
    
    reactant_molecules = [species.molecule for species in unlabeled_rmg_reaction.reactants]
    # reactant_molecules is a list of lists of resonance isomers,
    # eg. a bimolecular reaction where the second reactant has 2 isomers is: [[r1],[r2i1,r2i2]]

    products = [species.molecule[0] for species in unlabeled_rmg_reaction.products]
    # products is a list of molecule objects (only one resonance form of each product), eg [p1, p2]
    
    matching_reactions = []
    for reactants in itertools.product(*reactant_molecules):
        # reactants is now a tuple of molecules, one for each reactant,
        # eg. (r1, r2i1), and on the next iteration (r1, r2i2)
        matching_reactions.extend(rmgDatabase.kinetics.generateReactionsFromFamilies(reactants, products, only_families=rxnFamilies))

    logging.debug("Generated these reactions:")
    for reaction in matching_reactions:
        logging.debug(reaction)
    if len(matching_reactions) == 0:
        raise NoMatchingReactionsException(
            "Couldn't generate any reactions matching {} in families {}".format(unlabeled_rmg_reaction, rxnFamilies)
        )
    if len(matching_reactions) > 1:
        raise MultipleMatchingReactionsException(
            "Generated {} reactions matching {} in family {}".format(len(matching_reactions),unlabeled_rmg_reaction, rxnFamilies),
            matching_reactions,
        )

    labeled_rmg_reaction = matching_reactions[0]
    logging.debug("The reaction of interest is as follows: ")
    logging.debug(labeled_rmg_reaction)

    logging.debug("asserting that the matching reaction is Isomorphic")
    assert unlabeled_rmg_reaction.isIsomorphic(labeled_rmg_reaction)
    
    assert len(labeled_rmg_reaction.products) == 1
    product = labeled_rmg_reaction.products[0]
    if product.isRadical():
        raise CombinedMoleculeIsRadicalException(
            'The product of the radical recombination reaction {} is itself a radical'.format(product.toSMILES()),
            product)
    
    if not unlabeled_rmg_reaction.isIsomorphic(labeled_rmg_reaction,eitherDirection=False):
        # Need to reverse the direction
        labeled_rmg_reaction.reactants, labeled_rmg_reaction.products = labeled_rmg_reaction.products, labeled_rmg_reaction.reactants
    
    logging.debug("reaction: {!r}".format(labeled_rmg_reaction))
    return labeled_rmg_reaction
    
make_labeled_rmg_reaction(r)
Out[17]:
In [18]:
r2 =make_labeled_rmg_reaction(r)
print r2.labeledAtoms
print r2.labeledProductAtoms
[('*', <Atom 'H.'>), ('*', <Atom 'H.'>)]
[('*1', <Atom 'H'>), ('*2', <Atom 'H'>)]
In [19]:
no_matching_reactions = OrderedDict()
multiple_matching_reactions = OrderedDict()
parent_is_radical = OrderedDict()
matched_reactions = OrderedDict()
for r in parser.reactions:
    if is_radical_recombination(r) or is_unimolecular_dissociation(r):
        print '{:50s}'.format(r) ,
        try:
            labeled_rmg_reaction = make_labeled_rmg_reaction(r)
        except NoMatchingReactionsException as e:
            no_matching_reactions[r] = make_rmg_reaction(r)
            print("❗️ No match")
        except MultipleMatchingReactionsException as e:
            multiple_matching_reactions[r] = [make_rmg_reaction(r2) for r2 in e.reactions]
            print("‼️ Multiple matches")
        except CombinedMoleculeIsRadicalException as e:
            parent_is_radical[r] = e.species
            print("⚠️ Parent is radical")
        else:
            matched_reactions[r] = labeled_rmg_reaction
            print("✅ Unique match")
H2 -> H + H                                        ✅ Unique match
O2 -> O + O                                        ❗️ No match
OH -> O + H                                        ❗️ No match
H2O -> H + OH                                      ✅ Unique match
H2O2 (+ M) <=> OH + OH (+ M)                       ✅ Unique match
HCO -> H + CO                                      ❗️ No match
O2CHO -> HCO + O2                                  ⚠️ Parent is radical
HO2CHO -> OCHO + OH                                ✅ Unique match
OCHO -> H + CO2                                    ❗️ No match
HOCH2O -> CH2O + OH                                ❗️ No match
HOCH2O -> HOCHO + H                                ❗️ No match
HOCHO -> CO + H2O                                  ❗️ No match
HOCHO -> CO2 + H2                                  ❗️ No match
HOCHO -> HCO + OH                                  ✅ Unique match
CH3O (+ M) <=> CH2O + H (+ M)                      ❗️ No match
OCH2O2H -> CH2O + HO2                              ❗️ No match
HOCH2O2H -> HOCH2O + OH                            ✅ Unique match
CH3OH (+ M) <=> CH3 + OH (+ M)                     ✅ Unique match
CH3OH (+ M) <=> CH2OH + H (+ M)                    ✅ Unique match
CH3O2H -> CH3O + OH                                ✅ Unique match
C2H5O -> CH3 + CH2O                                ❗️ No match
C2H5O -> CH3CHO + H                                ❗️ No match
C2H5O2 -> C2H5 + O2                                ⚠️ Parent is radical
C2H5O2H -> C2H5O + OH                              ✅ Unique match
C2H4O2H -> C2H5 + O2                               ❗️ No match
C2H5O2 -> CH3CHO + OH                              ❗️ No match
C2H5O2 -> C2H4 + HO2                               ❗️ No match
C2H5O2 -> C2H4O1-2 + OH                            ❗️ No match
C2H4O2H -> C2H4O1-2 + OH                           ❗️ No match
C2H4O2H -> C2H4 + HO2                              ❗️ No match
C2H4O2H -> CH3CHO + OH                             ❗️ No match
C2H4O1-2 -> CH3 + HCO                              ❗️ No match
CH3CHO -> CH3 + HCO                                ✅ Unique match
CH3CO (+ M) <=> CH3 + CO (+ M)                     ❗️ No match
CH3CO3 -> CH3CO + O2                               ⚠️ Parent is radical
CH3CO3H -> CH3CO2 + OH                             ✅ Unique match
CH3CO2 -> CH3 + CO2                                ❗️ No match
CH2CHO -> CH2CO + H                                ❗️ No match
HCCO -> CH + CO                                    ❗️ No match
C2H4 (+ M) <=> C2H2 + H2 (+ M)                     ❗️ No match
C2H5OH (+ M) <=> CH2OH + CH3 (+ M)                 ✅ Unique match
C2H5OH (+ M) <=> C2H5 + OH (+ M)                   ✅ Unique match
C2H5OH (+ M) <=> C2H4 + H2O (+ M)                  ❗️ No match
C2H5OH (+ M) <=> CH3CHO + H2 (+ M)                 ❗️ No match
PC2H4OH -> C2H4 + OH                               ❗️ No match
SC2H4OH -> CH3CHO + H                              ❗️ No match
O2C2H4OH -> PC2H4OH + O2                           ⚠️ Parent is radical
CH3COCH3 (+ M) <=> CH3CO + CH3 (+ M)               ✅ Unique match
CH3COCH2 -> CH2CO + CH3                            ❗️ No match
CH3COCH2O2 -> CH3COCH2 + O2                        ⚠️ Parent is radical
CH3COCH2O2H -> CH3COCH2O + OH                      ✅ Unique match
CH3COCH2O -> CH3CO + CH2O                          ❗️ No match
C2H3CHO -> C2H3 + HCO                              ✅ Unique match
C2H3CO -> C2H3 + CO                                ❗️ No match
C2H5CHO -> C2H5 + HCO                              ✅ Unique match
C2H5CO -> C2H5 + CO                                ❗️ No match
CH3OCH3 (+ M) <=> CH3 + CH3O (+ M)                 ✅ Unique match
CH3OCH2 -> CH2O + CH3                              ❗️ No match
CH3OCH2O2 -> CH3OCH2 + O2                          ⚠️ Parent is radical
CH3OCH2O2H -> CH3OCH2O + OH                        ✅ Unique match
CH3OCH2O -> CH3O + CH2O                            ❗️ No match
CH3OCH2O -> CH3OCHO + H                            ❗️ No match
O2CH2OCH2O2H -> CH2OCH2O2H + O2                    ⚠️ Parent is radical
O2CH2OCH2O2H -> HO2CH2OCHO + OH                    ❗️ No match
HO2CH2OCHO -> OCH2OCHO + OH                        ✅ Unique match
OCH2OCHO -> CH2O + OCHO                            ❗️ No match
HOCH2OCO -> HOCH2O + CO                            ❗️ No match
HOCH2OCO -> CH2OH + CO2                            ❗️ No match
CH3OCHO -> CH2OCHO + H                             ✅ Unique match
CH3OCHO -> CH3OCO + H                              ✅ Unique match
CH3OCHO (+ M) <=> CH3OH + CO (+ M)                 ❗️ No match
CH3OCHO -> CH3O + HCO                              ✅ Unique match
CH3OCHO -> CH3 + OCHO                              ✅ Unique match
CH3OCO -> CH3 + CO2                                ❗️ No match
CH3OCO -> CH3O + CO                                ❗️ No match
CH2OCHO -> CH2O + HCO                              ❗️ No match
C3H8 (+ M) <=> CH3 + C2H5 (+ M)                    ✅ Unique match
C3H8 -> NC3H7 + H                                  ✅ Unique match
C3H8 -> IC3H7 + H                                  ✅ Unique match
IC3H7 -> H + C3H6                                  ❗️ No match
NC3H7 -> CH3 + C2H4                                ❗️ No match
NC3H7 -> H + C3H6                                  ❗️ No match
C3H6 -> C2H3 + CH3                                 ✅ Unique match
C3H6 -> C3H5-A + H                                 ✅ Unique match
C3H6 -> C3H5-S + H                                 ✅ Unique match
C3H6 -> C3H5-T + H                                 ✅ Unique match
C3H6OH -> C3H6 + OH                                ❗️ No match
HOC3H6O2 -> C3H6OH + O2                            ⚠️ Parent is radical
C3H5-A -> C2H2 + CH3                               ❗️ No match
C3H5-A -> C3H4-A + H                               ❗️ No match
C3H5-S -> C2H2 + CH3                               ❗️ No match
C3H5-S -> C3H4-P + H                               ❗️ No match
C3H5-T -> C2H2 + CH3                               ❗️ No match
C3H5-T -> C3H4-A + H                               ❗️ No match
C3H5-T -> C3H4-P + H                               ❗️ No match
C3H4-A -> C3H3 + H                                 ✅ Unique match
C3H4-P -> C3H3 + H                                 ✅ Unique match
C3H4-P -> C2H + CH3                                ✅ Unique match
NC3H7O2 -> NC3H7 + O2                              ⚠️ Parent is radical
IC3H7O2 -> IC3H7 + O2                              ⚠️ Parent is radical
NC3H7O2H -> NC3H7O + OH                            ✅ Unique match
IC3H7O2H -> IC3H7O + OH                            ✅ Unique match
NC3H7O -> C2H5 + CH2O                              ❗️ No match
NC3H7O -> C2H5CHO + H                              ❗️ No match
IC3H7O -> CH3 + CH3CHO                             ❗️ No match
IC3H7O -> CH3COCH3 + H                             ❗️ No match
C3H6OOH1-2 -> C3H6O1-2 + OH                        ❗️ No match
C3H6OOH1-3 -> C3H6O1-3 + OH                        ❗️ No match
C3H6OOH2-1 -> C3H6O1-2 + OH                        ❗️ No match
C3H6OOH1-2 -> C3H6 + HO2                           ❗️ No match
C3H6OOH2-1 -> C3H6 + HO2                           ❗️ No match
C3H6OOH2-1 -> C2H3OOH + CH3                        ❗️ No match
C3H6OOH2-2 -> CH3COCH3 + OH                        ❗️ No match
C3H6OOH1-2O2 -> C3H6OOH1-2 + O2                    ⚠️ Parent is radical
C3H6OOH1-3O2 -> C3H6OOH1-3 + O2                    ⚠️ Parent is radical
C3H6OOH2-1O2 -> C3H6OOH2-1 + O2                    ⚠️ Parent is radical
C3H6OOH1-2O2 -> C3KET12 + OH                       ❗️ No match
C3H6OOH1-3O2 -> C3KET13 + OH                       ❗️ No match
C3H6OOH2-1O2 -> C3KET21 + OH                       ❗️ No match
C3H51-2,3OOH -> AC3H5OOH + HO2                     ❗️ No match
C3H52-1,3OOH -> AC3H5OOH + HO2                     ❗️ No match
AC3H5OOH -> C3H5O + OH                             ✅ Unique match
C3H5O -> C2H3CHO + H                               ❗️ No match
C3H5O -> C2H3 + CH2O                               ❗️ No match
C2H3OOH -> CH2CHO + OH                             ✅ Unique match
C3H6O1-2 -> C2H4 + CH2O                            ❗️ No match
C3H6O1-3 -> C2H4 + CH2O                            ❗️ No match
IC3H7O2 -> C3H6 + HO2                              ❗️ No match
NC3H7O2 -> C3H6 + HO2                              ❗️ No match
C4H10 (+ M) <=> C2H5 + C2H5 (+ M)                  ✅ Unique match
C4H10 (+ M) <=> NC3H7 + CH3 (+ M)                  ✅ Unique match
C4H10 -> PC4H9 + H                                 ✅ Unique match
C4H10 -> SC4H9 + H                                 ✅ Unique match
PC4H9 -> C2H5 + C2H4                               ❗️ No match
SC4H9 -> C3H6 + CH3                                ❗️ No match
PC4H9 -> C4H8-1 + H                                ❗️ No match
SC4H9 -> C4H8-2 + H                                ❗️ No match
SC4H9 -> C4H8-1 + H                                ❗️ No match
C4H8-1 -> C3H5-A + CH3                             ✅ Unique match
C4H8-1 -> C2H3 + C2H5                              ✅ Unique match
C4H8-1 -> H + C4H71-3                              ✅ Unique match
C4H8-2 -> H + C4H71-3                              ✅ Unique match
PC4H8OH -> C4H8-1 + OH                             ❗️ No match
SC4H8OH -> C4H8-2 + OH                             ❗️ No match
C4H8OH-1O2 -> PC4H8OH + O2                         ⚠️ Parent is radical
C4H8OH-2O2 -> SC4H8OH + O2                         ⚠️ Parent is radical
C4H71-1 -> C2H2 + C2H5                             ❗️ No match
C4H71-2 -> C3H4-A + CH3                            ❗️ No match
C4H71-4 -> C2H4 + C2H3                             ❗️ No match
C4H72-2 -> C3H4-P + CH3                            ❗️ No match
C4H71-3 -> C4H6 + H                                ❗️ No match
C4H7O -> CH3CHO + C2H3                             ❗️ No match
C4H7O -> C2H3CHO + CH3                             ❗️ No match
C4H6 -> C2H3 + C2H3                                ✅ Unique match
PC4H9O2 -> PC4H9 + O2                              ⚠️ Parent is radical
SC4H9O2 -> SC4H9 + O2                              ⚠️ Parent is radical
PC4H9O2H -> PC4H9O + OH                            ✅ Unique match
SC4H9O2H -> SC4H9O + OH                            ✅ Unique match
PC4H9O -> NC3H7 + CH2O                             ❗️ No match
SC4H9O -> CH3 + C2H5CHO                            ❗️ No match
SC4H9O -> C2H5 + CH3CHO                            ❗️ No match
PC4H9O2 -> C4H8-1 + HO2                            ❗️ No match
SC4H9O2 -> C4H8-1 + HO2                            ❗️ No match
SC4H9O2 -> C4H8-2 + HO2                            ❗️ No match
C4H8OOH1-2 -> C4H8-1 + HO2                         ❗️ No match
C4H8OOH2-1 -> C4H8-1 + HO2                         ❗️ No match
C4H8OOH2-3 -> C4H8-2 + HO2                         ❗️ No match
C4H8OOH1-2 -> C4H8O1-2 + OH                        ❗️ No match
C4H8OOH1-3 -> C4H8O1-3 + OH                        ❗️ No match
C4H8OOH1-4 -> C4H8O1-4 + OH                        ❗️ No match
C4H8OOH2-1 -> C4H8O1-2 + OH                        ❗️ No match
C4H8OOH2-3 -> C4H8O2-3 + OH                        ❗️ No match
C4H8OOH2-4 -> C4H8O1-3 + OH                        ❗️ No match
C4H8OOH1-1 -> NC3H7CHO + OH                        ❗️ No match
C4H8OOH2-2 -> C2H5COCH3 + OH                       ❗️ No match
C4H8OOH1-2O2 -> C4H8OOH1-2 + O2                    ⚠️ Parent is radical
C4H8OOH1-3O2 -> C4H8OOH1-3 + O2                    ⚠️ Parent is radical
C4H8OOH1-4O2 -> C4H8OOH1-4 + O2                    ⚠️ Parent is radical
C4H8OOH2-1O2 -> C4H8OOH2-1 + O2                    ⚠️ Parent is radical
C4H8OOH2-3O2 -> C4H8OOH2-3 + O2                    ⚠️ Parent is radical
C4H8OOH2-4O2 -> C4H8OOH2-4 + O2                    ⚠️ Parent is radical
C4H8OOH1-2O2 -> NC4KET12 + OH                      ❗️ No match
C4H8OOH1-3O2 -> NC4KET13 + OH                      ❗️ No match
C4H8OOH1-4O2 -> NC4KET14 + OH                      ❗️ No match
C4H8OOH2-1O2 -> NC4KET21 + OH                      ❗️ No match
C4H8OOH2-3O2 -> NC4KET23 + OH                      ❗️ No match
C4H8OOH2-4O2 -> NC4KET24 + OH                      ❗️ No match
CH3CHOOCOCH3 -> CH3CHCOCH3 + O2                    ⚠️ Parent is radical
CH2CHOOHCOCH3 -> C2H3COCH3 + HO2                   ❗️ No match
CH2CH2CHO -> C2H4 + HCO                            ❗️ No match
CH2CH2COCH3 -> C2H4 + CH3CO                        ❗️ No match
C2H5COCH2 -> CH2CO + C2H5                          ❗️ No match
CH3CHCOCH3 -> C2H3COCH3 + H                        ❗️ No match
CH3CHCOCH3 -> CH3CHCO + CH3                        ❗️ No match
NC3H7CO -> NC3H7 + CO                              ❗️ No match
C3H6CHO-1 -> C2H4 + CH2CHO                         ❗️ No match
C3H6CHO-3 -> C2H5CHCO + H                          ❗️ No match
C3H6CHO-3 -> C2H3CHO + CH3                         ❗️ No match
C3H6CHO-2 -> SC3H5CHO + H                          ❗️ No match
C3H6CHO-2 -> C3H6 + HCO                            ❗️ No match
SC3H5CO -> C3H5-S + CO                             ❗️ No match
IC4H10 (+ M) <=> CH3 + IC3H7 (+ M)                 ✅ Unique match
IC4H10 -> TC4H9 + H                                ✅ Unique match
IC4H10 -> IC4H9 + H                                ✅ Unique match
IC4H9 -> IC4H8 + H                                 ❗️ No match
IC4H9 -> C3H6 + CH3                                ❗️ No match
TC4H9 -> H + IC4H8                                 ❗️ No match
IC4H9O2 -> IC4H9 + O2                              ⚠️ Parent is radical
TC4H9O2 -> TC4H9 + O2                              ⚠️ Parent is radical
IC4H9O2H -> IC4H9O + OH                            ✅ Unique match
TC4H9O2H -> TC4H9O + OH                            ✅ Unique match
IC4H9O -> IC3H7CHO + H                             ❗️ No match
IC4H9O -> CH2O + IC3H7                             ❗️ No match
TC4H9O -> CH3COCH3 + CH3                           ❗️ No match
IC3H7CHO -> TC3H6CHO + H                           ✅ Unique match
IC3H7CHO -> IC3H7 + HCO                            ✅ Unique match
IC3H7CO -> IC3H7 + CO                              ❗️ No match
IC3H6CHO -> C3H6 + HCO                             ❗️ No match
IC3H6CHO -> C2H3CHO + CH3                          ❗️ No match
IC4H8OH -> IC4H8 + OH                              ❗️ No match
IO2C4H8OH -> IC4H8OH + O2                          ⚠️ Parent is radical
IC4H9O2 -> IC4H8 + HO2                             ❗️ No match
TC4H9O2 -> IC4H8 + HO2                             ❗️ No match
IC4H8OOH-IO2 -> IC4H8O2H-I + O2                    ⚠️ Parent is radical
TC4H8OOH-IO2 -> TC4H8O2H-I + O2                    ⚠️ Parent is radical
IC4H8OOH-TO2 -> IC4H8O2H-T + O2                    ⚠️ Parent is radical
IC4H8OOH-IO2 -> IC4KETII + OH                      ❗️ No match
IC4H8OOH-TO2 -> IC4KETIT + OH                      ❗️ No match
TIC4H7Q2-I -> IC4H7OOH + HO2                       ❗️ No match
IIC4H7Q2-I -> AC3H5OOH + CH2O2H                    ❗️ No match
IIC4H7Q2-T -> IC4H7OOH + HO2                       ❗️ No match
CH2O2H -> CH2O + OH                                ❗️ No match
TC4H8O2H-I -> IC4H8 + HO2                          ❗️ No match
IC4H8O2H-T -> IC4H8 + HO2                          ❗️ No match
IC4H8O2H-I -> CC4H8O + OH                          ❗️ No match
IC4H8O2H-T -> IC4H8O + OH                          ❗️ No match
TC4H8O2H-I -> IC4H8O + OH                          ❗️ No match
IC4H8 -> C3H5-T + CH3                              ✅ Unique match
IC4H8 -> IC4H7 + H                                 ✅ Unique match
IC4H7 -> C3H4-A + CH3                              ❗️ No match
IC4H7O -> C3H5-T + CH2O                            ❗️ No match
IC4H7O -> IC3H5CHO + H                             ❗️ No match
IC4H7OH -> IC4H6OH + H                             ✅ Unique match
IC4H6OH -> C3H4-A + CH2OH                          ❗️ No match
IC3H5CO -> C3H5-T + CO                             ❗️ No match
TC3H6OCHO -> CH3COCH3 + HCO                        ❗️ No match
TC3H6CHO -> IC3H5CHO + H                           ❗️ No match
TC3H6CHO -> IC3H6CO + H                            ❗️ No match
IC4H7OOH -> IC4H7O + OH                            ✅ Unique match
IC4H7OH -> IC4H7O + H                              ✅ Unique match
IC4H8OH -> IC4H7OH + H                             ❗️ No match
IC4H7OH -> IC4H7 + OH                              ✅ Unique match
TC3H6OHCHO -> TC3H6CHO + OH                        ✅ Unique match
TC3H6OHCHO -> TC3H6OH + HCO                        ✅ Unique match
TC3H6OH -> CH3COCH3 + H                            ❗️ No match
TC3H6OH -> IC3H5OH + H                             ❗️ No match
IC3H5OH -> C3H5-T + OH                             ✅ Unique match
TC3H6O2CHO -> TC3H6CHO + O2                        ⚠️ Parent is radical
IC3H5O2HCHO -> IC3H5CHO + HO2                      ❗️ No match
TC4H8CHO -> IC3H5CHO + CH3                         ❗️ No match
TC4H8CHO -> IC4H8 + HCO                            ❗️ No match
O2C4H8CHO -> TC4H8CHO + O2                         ⚠️ Parent is radical
O2HC4H8CO -> IC4H8O2H-T + CO                       ❗️ No match
IC4H7OH -> CH2CCH2OH + CH3                         ✅ Unique match
C3H5OH -> CH2CCH2OH + H                            ✅ Unique match
CH2CCH2OH -> C2H2 + CH2OH                          ❗️ No match
CH2CCH2OH -> C3H4-A + OH                           ❗️ No match
NC5H12 -> C5H11-1 + H                              ✅ Unique match
NC5H12 -> C5H11-2 + H                              ✅ Unique match
NC5H12 -> C5H11-3 + H                              ✅ Unique match
NC5H12 -> CH3 + PC4H9                              ✅ Unique match
NC5H12 -> NC3H7 + C2H5                             ✅ Unique match
C5H11-1 -> C2H4 + NC3H7                            ❗️ No match
C5H11-1 -> H + C5H10-1                             ❗️ No match
C5H11-2 -> C3H6 + C2H5                             ❗️ No match
C5H11-2 -> C5H10-1 + H                             ❗️ No match
C5H11-2 -> C5H10-2 + H                             ❗️ No match
C5H11-3 -> C4H8-1 + CH3                            ❗️ No match
C5H11-3 -> C5H10-2 + H                             ❗️ No match
C5H10-1 -> C2H5 + C3H5-A                           ✅ Unique match
C5H91-3 -> C4H6 + CH3                              ❗️ No match
C5H91-3 -> C5H81-3 + H                             ❗️ No match
C5H91-4 -> C3H6 + C2H3                             ❗️ No match
C5H91-5 -> C2H4 + C3H5-A                           ❗️ No match
C5H92-4 -> C5H81-3 + H                             ❗️ No match
C5H92-5 -> C2H4 + C3H5-S                           ❗️ No match
C5H9O1-3 -> C2H3CHO + C2H5                         ❗️ No match
C5H9O1-3 -> C2H5CHO + C2H3                         ❗️ No match
C5H9O2-4 -> SC3H5CHO + CH3                         ❗️ No match
C5H9O2-4 -> CH3CHO + C3H5-S                        ❗️ No match
C5H10-2 -> CH3 + C4H71-3                           ✅ Unique match
C5H11O2H-1 -> C5H11O-1 + OH                        ✅ Unique match
C5H11O2H-2 -> C5H11O-2 + OH                        ✅ Unique match
C5H11O2H-3 -> C5H11O-3 + OH                        ✅ Unique match
C5H11O-1 -> CH2O + PC4H9                           ❗️ No match
C5H11O-2 -> CH3CHO + NC3H7                         ❗️ No match
C5H11O-3 -> C2H5 + C2H5CHO                         ❗️ No match
C5H11O2-1 -> C5H11-1 + O2                          ⚠️ Parent is radical
C5H11O2-2 -> C5H11-2 + O2                          ⚠️ Parent is radical
C5H11O2-3 -> C5H11-3 + O2                          ⚠️ Parent is radical
C5H11O2-1 -> C5H10-1 + HO2                         ❗️ No match
C5H11O2-2 -> C5H10-1 + HO2                         ❗️ No match
C5H11O2-2 -> C5H10-2 + HO2                         ❗️ No match
C5H11O2-3 -> C5H10-2 + HO2                         ❗️ No match
C5H10OOH1-2 -> C5H10O1-2 + OH                      ❗️ No match
C5H10OOH1-3 -> C5H10O1-3 + OH                      ❗️ No match
C5H10OOH1-4 -> C5H10O1-4 + OH                      ❗️ No match
C5H10OOH1-5 -> C5H10O1-5 + OH                      ❗️ No match
C5H10OOH2-1 -> C5H10O1-2 + OH                      ❗️ No match
C5H10OOH2-3 -> C5H10O2-3 + OH                      ❗️ No match
C5H10OOH2-4 -> C5H10O2-4 + OH                      ❗️ No match
C5H10OOH2-5 -> C5H10O1-4 + OH                      ❗️ No match
C5H10OOH3-2 -> C5H10O2-3 + OH                      ❗️ No match
C5H10OOH3-1 -> C5H10O1-3 + OH                      ❗️ No match
C5H10OOH1-2 -> C5H10-1 + HO2                       ❗️ No match
C5H10OOH2-1 -> C5H10-1 + HO2                       ❗️ No match
C5H10OOH2-3 -> C5H10-2 + HO2                       ❗️ No match
C5H10OOH3-2 -> C5H10-2 + HO2                       ❗️ No match
C5H10OOH1-2O2 -> C5H10OOH1-2 + O2                  ⚠️ Parent is radical
C5H10OOH1-3O2 -> C5H10OOH1-3 + O2                  ⚠️ Parent is radical
C5H10OOH1-4O2 -> C5H10OOH1-4 + O2                  ⚠️ Parent is radical
C5H10OOH1-5O2 -> C5H10OOH1-5 + O2                  ⚠️ Parent is radical
C5H10OOH2-1O2 -> C5H10OOH2-1 + O2                  ⚠️ Parent is radical
C5H10OOH2-3O2 -> C5H10OOH2-3 + O2                  ⚠️ Parent is radical
C5H10OOH2-4O2 -> C5H10OOH2-4 + O2                  ⚠️ Parent is radical
C5H10OOH2-5O2 -> C5H10OOH2-5 + O2                  ⚠️ Parent is radical
C5H10OOH3-1O2 -> C5H10OOH3-1 + O2                  ⚠️ Parent is radical
C5H10OOH3-2O2 -> C5H10OOH3-2 + O2                  ⚠️ Parent is radical
C5H10OOH1-2O2 -> NC5KET12 + OH                     ❗️ No match
C5H10OOH1-3O2 -> NC5KET13 + OH                     ❗️ No match
C5H10OOH1-4O2 -> NC5KET14 + OH                     ❗️ No match
C5H10OOH1-5O2 -> NC5KET15 + OH                     ❗️ No match
C5H10OOH2-1O2 -> NC5KET21 + OH                     ❗️ No match
C5H10OOH2-3O2 -> NC5KET23 + OH                     ❗️ No match
C5H10OOH2-4O2 -> NC5KET24 + OH                     ❗️ No match
C5H10OOH2-5O2 -> NC5KET25 + OH                     ❗️ No match
C5H10OOH3-1O2 -> NC5KET31 + OH                     ❗️ No match
C5H10OOH3-2O2 -> NC5KET32 + OH                     ❗️ No match
C5H10OH-1 -> C5H10-1 + OH                          ❗️ No match
C5H10OH-2 -> C5H10-2 + OH                          ❗️ No match
O2C5H10OH-1 -> C5H10OH-1 + O2                      ⚠️ Parent is radical
O2C5H10OH-2 -> C5H10OH-2 + O2                      ⚠️ Parent is radical
NC6H14 -> C5H11-1 + CH3                            ✅ Unique match
NC6H14 -> NC3H7 + NC3H7                            ✅ Unique match
NC6H14 -> PC4H9 + C2H5                             ✅ Unique match
NC6H14 -> C6H13-1 + H                              ✅ Unique match
NC6H14 -> C6H13-2 + H                              ✅ Unique match
NC6H14 -> C6H13-3 + H                              ✅ Unique match
C6H13-1 -> C2H4 + PC4H9                            ❗️ No match
C6H13-1 -> C6H12-1 + H                             ❗️ No match
C6H13-2 -> C3H6 + NC3H7                            ❗️ No match
C6H13-2 -> C6H12-1 + H                             ❗️ No match
C6H13-2 -> C6H12-2 + H                             ❗️ No match
C6H13-3 -> C4H8-1 + C2H5                           ❗️ No match
C6H13-3 -> C5H10-1 + CH3                           ❗️ No match
C6H13-3 -> C6H12-2 + H                             ❗️ No match
C6H13-3 -> C6H12-3 + H                             ❗️ No match
C6H12-1 -> NC3H7 + C3H5-A                          ✅ Unique match
C6H12-2 -> C2H5 + C4H71-3                          ✅ Unique match
C6H12-3 -> CH3 + C5H91-3                           ✅ Unique match
C6H11O1-3 -> C2H3CHO + NC3H7                       ❗️ No match
C6H11O1-3 -> NC3H7CHO + C2H3                       ❗️ No match
C6H11O2-4 -> SC3H5CHO + C2H5                       ❗️ No match
C6H11O2-4 -> C2H5CHO + C3H5-S                      ❗️ No match
C6H13O2-1 -> C6H13-1 + O2                          ⚠️ Parent is radical
C6H13O2-2 -> C6H13-2 + O2                          ⚠️ Parent is radical
C6H13O2-3 -> C6H13-3 + O2                          ⚠️ Parent is radical
C6H13O2-1 -> C6H12-1 + HO2                         ❗️ No match
C6H13O2-2 -> C6H12-1 + HO2                         ❗️ No match
C6H13O2-2 -> C6H12-2 + HO2                         ❗️ No match
C6H13O2-3 -> C6H12-3 + HO2                         ❗️ No match
C6H13O2H-1 -> C6H13O-1 + OH                        ✅ Unique match
C6H13O2H-2 -> C6H13O-2 + OH                        ✅ Unique match
C6H13O2H-3 -> C6H13O-3 + OH                        ✅ Unique match
C6H13O-1 -> C5H11-1 + CH2O                         ❗️ No match
C6H13O-2 -> PC4H9 + CH3CHO                         ❗️ No match
C6H13O-3 -> C2H5CHO + NC3H7                        ❗️ No match
C6H12OOH1-2 -> C6H12O1-2 + OH                      ❗️ No match
C6H12OOH1-3 -> C6H12O1-3 + OH                      ❗️ No match
C6H12OOH1-4 -> C6H12O1-4 + OH                      ❗️ No match
C6H12OOH1-5 -> C6H12O1-5 + OH                      ❗️ No match
C6H12OOH2-1 -> C6H12O1-2 + OH                      ❗️ No match
C6H12OOH2-3 -> C6H12O2-3 + OH                      ❗️ No match
C6H12OOH2-4 -> C6H12O2-4 + OH                      ❗️ No match
C6H12OOH2-5 -> C6H12O2-5 + OH                      ❗️ No match
C6H12OOH2-6 -> C6H12O1-5 + OH                      ❗️ No match
C6H12OOH3-2 -> C6H12O2-3 + OH                      ❗️ No match
C6H12OOH3-4 -> C6H12O3-4 + OH                      ❗️ No match
C6H12OOH3-1 -> C6H12O1-3 + OH                      ❗️ No match
C6H12OOH3-5 -> C6H12O2-4 + OH                      ❗️ No match
C6H12OOH3-6 -> C6H12O1-4 + OH                      ❗️ No match
C6H12OOH1-2O2 -> C6H12OOH1-2 + O2                  ⚠️ Parent is radical
C6H12OOH1-3O2 -> C6H12OOH1-3 + O2                  ⚠️ Parent is radical
C6H12OOH1-4O2 -> C6H12OOH1-4 + O2                  ⚠️ Parent is radical
C6H12OOH1-5O2 -> C6H12OOH1-5 + O2                  ⚠️ Parent is radical
C6H12OOH2-1O2 -> C6H12OOH2-1 + O2                  ⚠️ Parent is radical
C6H12OOH2-3O2 -> C6H12OOH2-3 + O2                  ⚠️ Parent is radical
C6H12OOH2-4O2 -> C6H12OOH2-4 + O2                  ⚠️ Parent is radical
C6H12OOH2-5O2 -> C6H12OOH2-5 + O2                  ⚠️ Parent is radical
C6H12OOH2-6O2 -> C6H12OOH2-6 + O2                  ⚠️ Parent is radical
C6H12OOH3-1O2 -> C6H12OOH3-1 + O2                  ⚠️ Parent is radical
C6H12OOH3-2O2 -> C6H12OOH3-2 + O2                  ⚠️ Parent is radical
C6H12OOH3-4O2 -> C6H12OOH3-4 + O2                  ⚠️ Parent is radical
C6H12OOH3-5O2 -> C6H12OOH3-5 + O2                  ⚠️ Parent is radical
C6H12OOH3-6O2 -> C6H12OOH3-6 + O2                  ⚠️ Parent is radical
C6H12OOH1-2O2 -> NC6KET12 + OH                     ❗️ No match
C6H12OOH1-3O2 -> NC6KET13 + OH                     ❗️ No match
C6H12OOH1-4O2 -> NC6KET14 + OH                     ❗️ No match
C6H12OOH1-5O2 -> NC6KET15 + OH                     ❗️ No match
C6H12OOH2-1O2 -> NC6KET21 + OH                     ❗️ No match
C6H12OOH2-3O2 -> NC6KET23 + OH                     ❗️ No match
C6H12OOH2-4O2 -> NC6KET24 + OH                     ❗️ No match
C6H12OOH2-5O2 -> NC6KET25 + OH                     ❗️ No match
C6H12OOH2-6O2 -> NC6KET26 + OH                     ❗️ No match
C6H12OOH3-1O2 -> NC6KET31 + OH                     ❗️ No match
C6H12OOH3-2O2 -> NC6KET32 + OH                     ❗️ No match
C6H12OOH3-4O2 -> NC6KET34 + OH                     ❗️ No match
C6H12OOH3-5O2 -> NC6KET35 + OH                     ❗️ No match
C6H12OOH3-6O2 -> NC6KET36 + OH                     ❗️ No match
C6H12OH-2 -> C6H12-2 + OH                          ❗️ No match
O2C6H12OH-2 -> C6H12OH-2 + O2                      ⚠️ Parent is radical
C6H12OH-3 -> C6H12-3 + OH                          ❗️ No match
O2C6H12OH-3 -> C6H12OH-3 + O2                      ⚠️ Parent is radical
NC4H9CO -> PC4H9 + CO                              ❗️ No match
C4H8CHO-1 -> C2H4 + CH2CH2CHO                      ❗️ No match
C4H8CHO-2 -> C3H6 + CH2CHO                         ❗️ No match
C4H8CHO-3 -> C4H8-1 + HCO                          ❗️ No match
C4H8CHO-3 -> AC3H5CHO + CH3                        ❗️ No match
C4H8CHO-4 -> C2H3CHO + C2H5                        ❗️ No match
AC3H5CHO -> C3H5-A + HCO                           ✅ Unique match
AC3H5CO -> C3H5-A + CO                             ❗️ No match
C3H6COCH3-1 -> C2H4 + CH3COCH2                     ❗️ No match
C3H6COCH3-2 -> C3H6 + CH3CO                        ❗️ No match
C3H6COCH3-3 -> C2H3COCH3 + CH3                     ❗️ No match
NC3H7COCH2 -> NC3H7 + CH2CO                        ❗️ No match
C2H5COC2H4P -> C2H5CO + C2H4                       ❗️ No match
C2H5COC2H4S -> C2H5COC2H3 + H                      ❗️ No match
PC2H4COC2H3 -> C2H3CO + C2H4                       ❗️ No match
SC2H4COC2H3 -> CH3CHCO + C2H3                      ❗️ No match
NC7H16 -> H + C7H15-1                              ✅ Unique match
NC7H16 -> H + C7H15-2                              ✅ Unique match
NC7H16 -> H + C7H15-3                              ✅ Unique match
NC7H16 -> H + C7H15-4                              ✅ Unique match
NC7H16 (+ M) <=> C6H13-1 + CH3 (+ M)               ✅ Unique match
NC7H16 (+ M) <=> C5H11-1 + C2H5 (+ M)              ✅ Unique match
NC7H16 (+ M) <=> PC4H9 + NC3H7 (+ M)               ✅ Unique match
C7H15-1 -> C5H11-1 + C2H4                          ❗️ No match
C7H15-1 -> C7H14-1 + H                             ❗️ No match
C7H15-2 -> PC4H9 + C3H6                            ❗️ No match
C7H15-2 -> C7H14-1 + H                             ❗️ No match
C7H15-2 -> C7H14-2 + H                             ❗️ No match
C7H15-3 -> C4H8-1 + NC3H7                          ❗️ No match
C7H15-3 -> C6H12-1 + CH3                           ❗️ No match
C7H15-3 -> C7H14-2 + H                             ❗️ No match
C7H15-3 -> C7H14-3 + H                             ❗️ No match
C7H15-4 -> C2H5 + C5H10-1                          ❗️ No match
C7H15-4 -> C7H14-3 + H                             ❗️ No match
C7H131-3 -> C4H6 + NC3H7                           ❗️ No match
C7H131-4 -> C5H10-1 + C2H3                         ❗️ No match
C7H131-4 -> C5H81-3 + C2H5                         ❗️ No match
C7H131-5 -> C4H8-1 + C3H5-A                        ❗️ No match
C7H131-6 -> C3H6 + C4H71-4                         ❗️ No match
C7H131-7 -> C2H4 + C5H91-5                         ❗️ No match
C7H132-5 -> C4H8-1 + C3H5-S                        ❗️ No match
C7H132-6 -> C3H6 + C4H71-3                         ❗️ No match
C7H132-7 -> C2H4 + C5H92-5                         ❗️ No match
C7H133-1 -> C2H4 + C5H91-1                         ❗️ No match
C7H133-6 -> C3H6 + C4H71-1                         ❗️ No match
C7H133-7 -> C2H4 + C5H91-3                         ❗️ No match
C7H13O1-3 -> C2H3CHO + PC4H9                       ❗️ No match
C7H13O1-3 -> NC4H9CHO + C2H3                       ❗️ No match
C7H13O2-4 -> SC3H5CHO + NC3H7                      ❗️ No match
C7H13O2-4 -> NC3H7CHO + C3H5-S                     ❗️ No match
C7H13O3-5 -> C4H7CHO1-1 + C2H5                     ❗️ No match
C7H13O3-5 -> C2H5CHO + C4H71-1                     ❗️ No match
C7H14-1 -> PC4H9 + C3H5-A                          ✅ Unique match
C7H14-2 -> C4H71-3 + NC3H7                         ✅ Unique match
C7H14-3 -> C5H91-3 + C2H5                          ✅ Unique match
C7H15O2-1 -> C7H15-1 + O2                          ⚠️ Parent is radical
C7H15O2-2 -> C7H15-2 + O2                          ⚠️ Parent is radical
C7H15O2-3 -> C7H15-3 + O2                          ⚠️ Parent is radical
C7H15O2-4 -> C7H15-4 + O2                          ⚠️ Parent is radical
C7H15O2-1 <=> C7H14-1 + HO2                        ❗️ No match
C7H15O2-2 <=> C7H14-1 + HO2                        ❗️ No match
C7H15O2-2 <=> C7H14-2 + HO2                        ❗️ No match
C7H15O2-3 <=> C7H14-2 + HO2                        ❗️ No match
C7H15O2-3 <=> C7H14-3 + HO2                        ❗️ No match
C7H15O2-4 <=> C7H14-3 + HO2                        ❗️ No match
C7H15O2H-1 -> C7H15O-1 + OH                        ✅ Unique match
C7H15O2H-2 -> C7H15O-2 + OH                        ✅ Unique match
C7H15O2H-3 -> C7H15O-3 + OH                        ✅ Unique match
C7H15O2H-4 -> C7H15O-4 + OH                        ✅ Unique match
C7H15O-1 -> CH2O + C6H13-1                         ❗️ No match
C7H15O-2 -> CH3CHO + C5H11-1                       ❗️ No match
C7H15O-3 -> C2H5CHO + PC4H9                        ❗️ No match
C7H15O-4 -> NC3H7CHO + NC3H7                       ❗️ No match
C7H14OOH1-2 -> C7H14O1-2 + OH                      ❗️ No match
C7H14OOH1-3 -> C7H14O1-3 + OH                      ❗️ No match
C7H14OOH1-4 -> C7H14O1-4 + OH                      ❗️ No match
C7H14OOH1-5 -> C7H14O1-5 + OH                      ❗️ No match
C7H14OOH2-1 -> C7H14O1-2 + OH                      ❗️ No match
C7H14OOH2-3 -> C7H14O2-3 + OH                      ❗️ No match
C7H14OOH2-4 -> C7H14O2-4 + OH                      ❗️ No match
C7H14OOH2-5 -> C7H14O2-5 + OH                      ❗️ No match
C7H14OOH2-6 -> C7H14O2-6 + OH                      ❗️ No match
C7H14OOH3-1 -> C7H14O1-3 + OH                      ❗️ No match
C7H14OOH3-2 -> C7H14O2-3 + OH                      ❗️ No match
C7H14OOH3-4 -> C7H14O3-4 + OH                      ❗️ No match
C7H14OOH3-5 -> C7H14O3-5 + OH                      ❗️ No match
C7H14OOH3-6 -> C7H14O2-5 + OH                      ❗️ No match
C7H14OOH3-7 -> C7H14O1-5 + OH                      ❗️ No match
C7H14OOH4-1 -> C7H14O1-4 + OH                      ❗️ No match
C7H14OOH4-2 -> C7H14O2-4 + OH                      ❗️ No match
C7H14OOH4-3 -> C7H14O3-4 + OH                      ❗️ No match
C7H14OOH1-3 -> C4H7OOH1-4 + NC3H7                  ❗️ No match
C7H14OOH1-4 -> C5H9OOH1-5 + C2H5                   ❗️ No match
C7H14OOH2-4 -> C5H9OOH1-4 + C2H5                   ❗️ No match
C7H14OOH2-5 -> C4H8-1 + C3H6OOH2-1                 ❗️ No match
C7H14OOH2-5 -> C6H11OOH1-5 + CH3                   ❗️ No match
C7H14OOH3-5 -> C6H11OOH1-4 + CH3                   ❗️ No match
C7H14OOH3-6 -> C4H8OOH2-1 + C3H6                   ❗️ No match
C7H14OOH4-1 -> C5H10OOH2-1 + C2H4                  ❗️ No match
C7H14OOH1-2O2 -> C7H14OOH1-2 + O2                  ⚠️ Parent is radical
C7H14OOH1-3O2 -> C7H14OOH1-3 + O2                  ⚠️ Parent is radical
C7H14OOH1-4O2 -> C7H14OOH1-4 + O2                  ⚠️ Parent is radical
C7H14OOH1-5O2 -> C7H14OOH1-5 + O2                  ⚠️ Parent is radical
C7H14OOH2-1O2 -> C7H14OOH2-1 + O2                  ⚠️ Parent is radical
C7H14OOH2-3O2 -> C7H14OOH2-3 + O2                  ⚠️ Parent is radical
C7H14OOH2-4O2 -> C7H14OOH2-4 + O2                  ⚠️ Parent is radical
C7H14OOH2-5O2 -> C7H14OOH2-5 + O2                  ⚠️ Parent is radical
C7H14OOH2-6O2 -> C7H14OOH2-6 + O2                  ⚠️ Parent is radical
C7H14OOH3-1O2 -> C7H14OOH3-1 + O2                  ⚠️ Parent is radical
C7H14OOH3-2O2 -> C7H14OOH3-2 + O2                  ⚠️ Parent is radical
C7H14OOH3-4O2 -> C7H14OOH3-4 + O2                  ⚠️ Parent is radical
C7H14OOH3-5O2 -> C7H14OOH3-5 + O2                  ⚠️ Parent is radical
C7H14OOH3-6O2 -> C7H14OOH3-6 + O2                  ⚠️ Parent is radical
C7H14OOH3-7O2 -> C7H14OOH3-7 + O2                  ⚠️ Parent is radical
C7H14OOH4-1O2 -> C7H14OOH4-1 + O2                  ⚠️ Parent is radical
C7H14OOH4-2O2 -> C7H14OOH4-2 + O2                  ⚠️ Parent is radical
C7H14OOH4-3O2 -> C7H14OOH4-3 + O2                  ⚠️ Parent is radical
C7H14OOH1-2O2 <=> NC7KET12 + OH                    ❗️ No match
C7H14OOH1-3O2 <=> NC7KET13 + OH                    ❗️ No match
C7H14OOH1-4O2 <=> NC7KET14 + OH                    ❗️ No match
C7H14OOH1-5O2 <=> NC7KET15 + OH                    ❗️ No match
C7H14OOH2-1O2 <=> NC7KET21 + OH                    ❗️ No match
C7H14OOH2-3O2 <=> NC7KET23 + OH                    ❗️ No match
C7H14OOH2-4O2 <=> NC7KET24 + OH                    ❗️ No match
C7H14OOH2-5O2 <=> NC7KET25 + OH                    ❗️ No match
C7H14OOH2-6O2 <=> NC7KET26 + OH                    ❗️ No match
C7H14OOH3-1O2 <=> NC7KET31 + OH                    ❗️ No match
C7H14OOH3-2O2 <=> NC7KET32 + OH                    ❗️ No match
C7H14OOH3-4O2 <=> NC7KET34 + OH                    ❗️ No match
C7H14OOH3-5O2 <=> NC7KET35 + OH                    ❗️ No match
C7H14OOH3-6O2 <=> NC7KET36 + OH                    ❗️ No match
C7H14OOH3-7O2 <=> NC7KET37 + OH                    ❗️ No match
C7H14OOH4-1O2 <=> NC7KET41 + OH                    ❗️ No match
C7H14OOH4-2O2 <=> NC7KET42 + OH                    ❗️ No match
C7H14OOH4-3O2 <=> NC7KET43 + OH                    ❗️ No match
C7H14OH-1 -> C7H14-1 + OH                          ❗️ No match
O2C7H14OH-1 -> C7H14OH-1 + O2                      ⚠️ Parent is radical
C7H14OH-2 -> C7H14-2 + OH                          ❗️ No match
O2C7H14OH-2 -> C7H14OH-2 + O2                      ⚠️ Parent is radical
C7H14OH-3 -> C7H14-3 + OH                          ❗️ No match
O2C7H14OH-3 -> C7H14OH-3 + O2                      ⚠️ Parent is radical
NC5H11CO -> C5H11-1 + CO                           ❗️ No match
C5H10CHO-1 -> C2H4 + C3H6CHO-1                     ❗️ No match
C5H10CHO-2 -> C3H6 + CH2CH2CHO                     ❗️ No match
C5H10CHO-3 -> C4H8-1 + CH2CHO                      ❗️ No match
C5H10CHO-3 -> C4H7CHO1-4 + CH3                     ❗️ No match
C5H10CHO-4 -> AC3H5CHO + C2H5                      ❗️ No match
C5H10CHO-4 -> C5H10-1 + HCO                        ❗️ No match
C5H10CHO-5 -> C2H3CHO + NC3H7                      ❗️ No match
C4H7CO1-4 -> C4H71-4 + CO                          ❗️ No match
C4H6CHO1-43 -> C4H6 + HCO                          ❗️ No match
C4H6CHO1-44 -> C2H3CHO + C2H3                      ❗️ No match
C4H8COCH3-1 -> CH2CH2COCH3 + C2H4                  ❗️ No match
C4H8COCH3-2 -> C3H6 + CH3COCH2                     ❗️ No match
C4H8COCH3-3 -> C4H8-1 + CH3CO                      ❗️ No match
C4H8COCH3-4 -> C2H3COCH3 + C2H5                    ❗️ No match
NC4H9COCH2 -> PC4H9 + CH2CO                        ❗️ No match
C4H7OOH1-4 -> C4H7O1-4 + OH                        ✅ Unique match
C5H9OOH1-4 -> C5H9O1-4 + OH                        ✅ Unique match
C5H9OOH1-5 -> C5H9O1-5 + OH                        ✅ Unique match
C6H11OOH1-4 -> C6H11O1-4 + OH                      ✅ Unique match
C6H11OOH1-5 -> C6H11O1-5 + OH                      ✅ Unique match
C4H7O1-4 -> CH2O + C3H5-A                          ❗️ No match
C5H9O1-4 -> CH3CHO + C3H5-A                        ❗️ No match
C5H9O1-4 -> AC3H5CHO + CH3                         ❗️ No match
C5H9O1-5 -> CH2O + C4H71-4                         ❗️ No match
C6H11O1-4 -> AC3H5CHO + C2H5                       ❗️ No match
C6H11O1-4 -> C2H5CHO + C3H5-A                      ❗️ No match
C6H11O1-5 -> C4H7CHO1-4 + CH3                      ❗️ No match
C6H11O1-5 -> CH3CHO + C4H71-4                      ❗️ No match
C5H91-1 -> C2H2 + NC3H7                            ❗️ No match
C4H7CO1-1 -> C4H71-1 + CO                          ❗️ No match
C4H6CHO1-14 -> C2H4 + CHCHCHO                      ❗️ No match
C4H6CHO1-13 -> C4H6 + HCO                          ❗️ No match
C3H6COC2H5-1 -> C2H4 + C2H5COCH2                   ❗️ No match
C3H6COC2H5-2 -> C3H6 + C2H5CO                      ❗️ No match
C3H6COC2H5-3 -> C2H5COC2H3 + CH3                   ❗️ No match
NC3H7COC2H4P -> NC3H7CO + C2H4                     ❗️ No match
NC3H7COC2H4S -> CH3CHCO + NC3H7                    ❗️ No match
C6H12-1 <=> C3H6 + C3H6                            ❗️ No match
C6H111O2-3 -> C6H101-3 + HO2                       ❗️ No match
C6H111O2-4 -> C6H101-3 + HO2                       ❗️ No match
C6H111O2-5 -> C6H101-4 + HO2                       ❗️ No match
C6H111O2-6 -> C6H101-5 + HO2                       ❗️ No match
C6H111O2-5 -> C6H101-5 + HO2                       ❗️ No match
C6H112O2-4 -> C6H101-3 + HO2                       ❗️ No match
C6H112O2-5 -> C6H102-4 + HO2                       ❗️ No match
C6H112O2-6 -> C6H101-4 + HO2                       ❗️ No match
C6H113O2-2 -> C6H101-3 + HO2                       ❗️ No match
C6H113O2-1 -> C6H101-3 + HO2                       ❗️ No match
C6H101OOH3-4 -> ETES1 + OH                         ❗️ No match
C6H101OOH3-5 -> MVOX + OH                          ❗️ No match
C6H101OOH3-4 -> VTHF + OH                          ❗️ No match
C6H101OOH4-3 -> EDHF + OH                          ❗️ No match
C6H101OOH4-3 -> ETES1 + OH                         ❗️ No match
C6H101OOH4-5 -> ETES1 + OH                         ❗️ No match
C6H101OOH4-6 -> ETES1 + OH                         ❗️ No match
C6H101OOH5-3 -> MVOX + OH                          ❗️ No match
C6H101OOH5-4 -> ETES1 + OH                         ❗️ No match
C6H101OOH5-6 -> ETES1 + OH                         ❗️ No match
C6H101OOH6-3 -> VTHF + OH                          ❗️ No match
C6H101OOH6-4 -> ETES1 + OH                         ❗️ No match
C6H101OOH6-5 -> ETES1 + OH                         ❗️ No match
C6H102OOH4-5 -> ETES1 + OH                         ❗️ No match
C6H102OOH4-6 -> ETES1 + OH                         ❗️ No match
C6H102OOH5-4 -> ETES1 + OH                         ❗️ No match
C6H102OOH5-6 -> ETES1 + OH                         ❗️ No match
C6H102OOH6-4 -> ETES1 + OH                         ❗️ No match
C6H102OOH6-5 -> ETES1 + OH                         ❗️ No match
C6H103OOH2-1 -> ETES1 + OH                         ❗️ No match
C6H103OOH1-2 -> ETES1 + OH                         ❗️ No match
C6H101OOH4-5 -> C3H5-A + AC3H5OOH                  ❗️ No match
C6H101OOH5-6 -> C4H71-4 + C2H3OOH                  ❗️ No match
C6H101OOH6-5 -> C3H5-A + AC3H5OOH                  ❗️ No match
C6H102OOH6-5 -> C3H5-T + AC3H5OOH                  ❗️ No match
C6H101OOH3-4O2 -> NC6D1KET34 + OH                  ❗️ No match
C6H101OOH3-5O2 -> NC6D1KET35 + OH                  ❗️ No match
C6H101OOH3-6O2 -> NC6D1KET36 + OH                  ❗️ No match
C6H101OOH4-3O2 -> NC6D1KET43 + OH                  ❗️ No match
C6H101OOH4-5O2 -> NC6D1KET45 + OH                  ❗️ No match
C6H101OOH4-6O2 -> NC6D1KET46 + OH                  ❗️ No match
C6H101OOH5-3O2 -> NC6D1KET53 + OH                  ❗️ No match
C6H101OOH5-4O2 -> NC6D1KET54 + OH                  ❗️ No match
C6H101OOH5-6O2 -> NC6D1KET56 + OH                  ❗️ No match
C6H101OOH6-3O2 -> NC6D1KET63 + OH                  ❗️ No match
C6H101OOH6-4O2 -> NC6D1KET64 + OH                  ❗️ No match
C6H101OOH6-5O2 -> NC6D1KET65 + OH                  ❗️ No match
C6H102OOH4-5O2 -> NC6D2KET45 + OH                  ❗️ No match
C6H102OOH4-6O2 -> NC6D2KET46 + OH                  ❗️ No match
C6H102OOH5-4O2 -> NC6D2KET54 + OH                  ❗️ No match
C6H102OOH5-6O2 -> NC6D2KET56 + OH                  ❗️ No match
C6H102OOH6-4O2 -> NC6D2KET64 + OH                  ❗️ No match
C6H102OOH6-5O2 -> NC6D2KET65 + OH                  ❗️ No match
C6H103OOH2-1O2 -> NC6D3KET21 + OH                  ❗️ No match
C6H103OOH1-2O2 -> NC6D3KET12 + OH                  ❗️ No match
C6H12OH-1 -> CH3CHO + PC4H9                        ❗️ No match
C6H12OH-1 -> C2H5CHO + NC3H7                       ❗️ No match
C6H12OH-2 -> NC3H7CHO + C2H5                       ❗️ No match
C6H12OH-2 -> NC4H9CHO + CH3                        ❗️ No match
C6H12OH-3 -> NC3H7CHO + C2H5                       ❗️ No match
C6H112O2-1 -> C2H3COC3H7 + OH                      ❗️ No match
C6H111O2-3 -> C2H3COC3H7 + OH                      ❗️ No match
C6H101OOH3-6 -> C2H3COC3H7 + OH                    ❗️ No match
In [20]:
mprint('# Unmatched reactions ({})\n These reactions are unimolecular dissociation (or bimolecular recombination) but did *not* match any radical recombination in RMG'.format(len(no_matching_reactions)))
for r, r2 in no_matching_reactions.iteritems():
    display(r2)
    print str(r)
    print '-'*40

Unmatched reactions (465)

These reactions are unimolecular dissociation (or bimolecular recombination) but did not match any radical recombination in RMG

O2 -> O + O
----------------------------------------
OH -> O + H
----------------------------------------
HCO -> H + CO
----------------------------------------
OCHO -> H + CO2
----------------------------------------
HOCH2O -> CH2O + OH
----------------------------------------
HOCH2O -> HOCHO + H
----------------------------------------
HOCHO -> CO + H2O
----------------------------------------
HOCHO -> CO2 + H2
----------------------------------------
CH3O (+ M) <=> CH2O + H (+ M)
----------------------------------------
OCH2O2H -> CH2O + HO2
----------------------------------------
C2H5O -> CH3 + CH2O
----------------------------------------
C2H5O -> CH3CHO + H
----------------------------------------
C2H4O2H -> C2H5 + O2
----------------------------------------
C2H5O2 -> CH3CHO + OH
----------------------------------------
C2H5O2 -> C2H4 + HO2
----------------------------------------
C2H5O2 -> C2H4O1-2 + OH
----------------------------------------
C2H4O2H -> C2H4O1-2 + OH
----------------------------------------
C2H4O2H -> C2H4 + HO2
----------------------------------------
C2H4O2H -> CH3CHO + OH
----------------------------------------
C2H4O1-2 -> CH3 + HCO
----------------------------------------
CH3CO (+ M) <=> CH3 + CO (+ M)
----------------------------------------
CH3CO2 -> CH3 + CO2
----------------------------------------
CH2CHO -> CH2CO + H
----------------------------------------
HCCO -> CH + CO
----------------------------------------
C2H4 (+ M) <=> C2H2 + H2 (+ M)
----------------------------------------
C2H5OH (+ M) <=> C2H4 + H2O (+ M)
----------------------------------------
C2H5OH (+ M) <=> CH3CHO + H2 (+ M)
----------------------------------------
PC2H4OH -> C2H4 + OH
----------------------------------------
SC2H4OH -> CH3CHO + H
----------------------------------------
CH3COCH2 -> CH2CO + CH3
----------------------------------------
CH3COCH2O -> CH3CO + CH2O
----------------------------------------
C2H3CO -> C2H3 + CO
----------------------------------------
C2H5CO -> C2H5 + CO
----------------------------------------
CH3OCH2 -> CH2O + CH3
----------------------------------------
CH3OCH2O -> CH3O + CH2O
----------------------------------------
CH3OCH2O -> CH3OCHO + H
----------------------------------------
O2CH2OCH2O2H -> HO2CH2OCHO + OH
----------------------------------------
OCH2OCHO -> CH2O + OCHO
----------------------------------------
HOCH2OCO -> HOCH2O + CO
----------------------------------------
HOCH2OCO -> CH2OH + CO2
----------------------------------------
CH3OCHO (+ M) <=> CH3OH + CO (+ M)
----------------------------------------
CH3OCO -> CH3 + CO2
----------------------------------------
CH3OCO -> CH3O + CO
----------------------------------------
CH2OCHO -> CH2O + HCO
----------------------------------------
IC3H7 -> H + C3H6
----------------------------------------
NC3H7 -> CH3 + C2H4
----------------------------------------
NC3H7 -> H + C3H6
----------------------------------------
C3H6OH -> C3H6 + OH
----------------------------------------
C3H5-A -> C2H2 + CH3
----------------------------------------
C3H5-A -> C3H4-A + H
----------------------------------------
C3H5-S -> C2H2 + CH3
----------------------------------------
C3H5-S -> C3H4-P + H
----------------------------------------
C3H5-T -> C2H2 + CH3
----------------------------------------
C3H5-T -> C3H4-A + H
----------------------------------------
C3H5-T -> C3H4-P + H
----------------------------------------
NC3H7O -> C2H5 + CH2O
----------------------------------------
NC3H7O -> C2H5CHO + H
----------------------------------------
IC3H7O -> CH3 + CH3CHO
----------------------------------------
IC3H7O -> CH3COCH3 + H
----------------------------------------
C3H6OOH1-2 -> C3H6O1-2 + OH
----------------------------------------
C3H6OOH1-3 -> C3H6O1-3 + OH
----------------------------------------
C3H6OOH2-1 -> C3H6O1-2 + OH
----------------------------------------
C3H6OOH1-2 -> C3H6 + HO2
----------------------------------------
C3H6OOH2-1 -> C3H6 + HO2
----------------------------------------
C3H6OOH2-1 -> C2H3OOH + CH3
----------------------------------------
C3H6OOH2-2 -> CH3COCH3 + OH
----------------------------------------
C3H6OOH1-2O2 -> C3KET12 + OH
----------------------------------------
C3H6OOH1-3O2 -> C3KET13 + OH
----------------------------------------
C3H6OOH2-1O2 -> C3KET21 + OH
----------------------------------------
C3H51-2,3OOH -> AC3H5OOH + HO2
----------------------------------------
C3H52-1,3OOH -> AC3H5OOH + HO2
----------------------------------------
C3H5O -> C2H3CHO + H
----------------------------------------
C3H5O -> C2H3 + CH2O
----------------------------------------
C3H6O1-2 -> C2H4 + CH2O
----------------------------------------
C3H6O1-3 -> C2H4 + CH2O
----------------------------------------
IC3H7O2 -> C3H6 + HO2
----------------------------------------
NC3H7O2 -> C3H6 + HO2
----------------------------------------
PC4H9 -> C2H5 + C2H4
----------------------------------------
SC4H9 -> C3H6 + CH3
----------------------------------------
PC4H9 -> C4H8-1 + H
----------------------------------------
SC4H9 -> C4H8-2 + H
----------------------------------------
SC4H9 -> C4H8-1 + H
----------------------------------------
PC4H8OH -> C4H8-1 + OH
----------------------------------------
SC4H8OH -> C4H8-2 + OH
----------------------------------------
C4H71-1 -> C2H2 + C2H5
----------------------------------------
C4H71-2 -> C3H4-A + CH3
----------------------------------------
C4H71-4 -> C2H4 + C2H3
----------------------------------------
C4H72-2 -> C3H4-P + CH3
----------------------------------------
C4H71-3 -> C4H6 + H
----------------------------------------
C4H7O -> CH3CHO + C2H3
----------------------------------------
C4H7O -> C2H3CHO + CH3
----------------------------------------
PC4H9O -> NC3H7 + CH2O
----------------------------------------
SC4H9O -> CH3 + C2H5CHO
----------------------------------------
SC4H9O -> C2H5 + CH3CHO
----------------------------------------
PC4H9O2 -> C4H8-1 + HO2
----------------------------------------
SC4H9O2 -> C4H8-1 + HO2
----------------------------------------
SC4H9O2 -> C4H8-2 + HO2
----------------------------------------
C4H8OOH1-2 -> C4H8-1 + HO2
----------------------------------------
C4H8OOH2-1 -> C4H8-1 + HO2
----------------------------------------
C4H8OOH2-3 -> C4H8-2 + HO2
----------------------------------------
C4H8OOH1-2 -> C4H8O1-2 + OH
----------------------------------------
C4H8OOH1-3 -> C4H8O1-3 + OH
----------------------------------------
C4H8OOH1-4 -> C4H8O1-4 + OH
----------------------------------------
C4H8OOH2-1 -> C4H8O1-2 + OH
----------------------------------------
C4H8OOH2-3 -> C4H8O2-3 + OH
----------------------------------------
C4H8OOH2-4 -> C4H8O1-3 + OH
----------------------------------------
C4H8OOH1-1 -> NC3H7CHO + OH
----------------------------------------
C4H8OOH2-2 -> C2H5COCH3 + OH
----------------------------------------
C4H8OOH1-2O2 -> NC4KET12 + OH
----------------------------------------
C4H8OOH1-3O2 -> NC4KET13 + OH
----------------------------------------
C4H8OOH1-4O2 -> NC4KET14 + OH
----------------------------------------
C4H8OOH2-1O2 -> NC4KET21 + OH
----------------------------------------
C4H8OOH2-3O2 -> NC4KET23 + OH
----------------------------------------
C4H8OOH2-4O2 -> NC4KET24 + OH
----------------------------------------
CH2CHOOHCOCH3 -> C2H3COCH3 + HO2
----------------------------------------
CH2CH2CHO -> C2H4 + HCO
----------------------------------------
CH2CH2COCH3 -> C2H4 + CH3CO
----------------------------------------
C2H5COCH2 -> CH2CO + C2H5
----------------------------------------
CH3CHCOCH3 -> C2H3COCH3 + H
----------------------------------------
CH3CHCOCH3 -> CH3CHCO + CH3
----------------------------------------
NC3H7CO -> NC3H7 + CO
----------------------------------------
C3H6CHO-1 -> C2H4 + CH2CHO
----------------------------------------
C3H6CHO-3 -> C2H5CHCO + H
----------------------------------------
C3H6CHO-3 -> C2H3CHO + CH3
----------------------------------------
C3H6CHO-2 -> SC3H5CHO + H
----------------------------------------
C3H6CHO-2 -> C3H6 + HCO
----------------------------------------
SC3H5CO -> C3H5-S + CO
----------------------------------------
IC4H9 -> IC4H8 + H
----------------------------------------
IC4H9 -> C3H6 + CH3
----------------------------------------
TC4H9 -> H + IC4H8
----------------------------------------
IC4H9O -> IC3H7CHO + H
----------------------------------------
IC4H9O -> CH2O + IC3H7
----------------------------------------
TC4H9O -> CH3COCH3 + CH3
----------------------------------------
IC3H7CO -> IC3H7 + CO
----------------------------------------
IC3H6CHO -> C3H6 + HCO
----------------------------------------
IC3H6CHO -> C2H3CHO + CH3
----------------------------------------
IC4H8OH -> IC4H8 + OH
----------------------------------------
IC4H9O2 -> IC4H8 + HO2
----------------------------------------
TC4H9O2 -> IC4H8 + HO2
----------------------------------------
IC4H8OOH-IO2 -> IC4KETII + OH
----------------------------------------
IC4H8OOH-TO2 -> IC4KETIT + OH
----------------------------------------
TIC4H7Q2-I -> IC4H7OOH + HO2
----------------------------------------
IIC4H7Q2-I -> AC3H5OOH + CH2O2H
----------------------------------------
IIC4H7Q2-T -> IC4H7OOH + HO2
----------------------------------------
CH2O2H -> CH2O + OH
----------------------------------------
TC4H8O2H-I -> IC4H8 + HO2
----------------------------------------
IC4H8O2H-T -> IC4H8 + HO2
----------------------------------------
IC4H8O2H-I -> CC4H8O + OH
----------------------------------------
IC4H8O2H-T -> IC4H8O + OH
----------------------------------------
TC4H8O2H-I -> IC4H8O + OH
----------------------------------------
IC4H7 -> C3H4-A + CH3
----------------------------------------
IC4H7O -> C3H5-T + CH2O
----------------------------------------
IC4H7O -> IC3H5CHO + H
----------------------------------------
IC4H6OH -> C3H4-A + CH2OH
----------------------------------------
IC3H5CO -> C3H5-T + CO
----------------------------------------
TC3H6OCHO -> CH3COCH3 + HCO
----------------------------------------
TC3H6CHO -> IC3H5CHO + H
----------------------------------------
TC3H6CHO -> IC3H6CO + H
----------------------------------------
IC4H8OH -> IC4H7OH + H
----------------------------------------
TC3H6OH -> CH3COCH3 + H
----------------------------------------
TC3H6OH -> IC3H5OH + H
----------------------------------------
IC3H5O2HCHO -> IC3H5CHO + HO2
----------------------------------------
TC4H8CHO -> IC3H5CHO + CH3
----------------------------------------
TC4H8CHO -> IC4H8 + HCO
----------------------------------------
O2HC4H8CO -> IC4H8O2H-T + CO
----------------------------------------
CH2CCH2OH -> C2H2 + CH2OH
----------------------------------------
CH2CCH2OH -> C3H4-A + OH
----------------------------------------
C5H11-1 -> C2H4 + NC3H7
----------------------------------------
C5H11-1 -> H + C5H10-1
----------------------------------------
C5H11-2 -> C3H6 + C2H5
----------------------------------------
C5H11-2 -> C5H10-1 + H
----------------------------------------
C5H11-2 -> C5H10-2 + H
----------------------------------------
C5H11-3 -> C4H8-1 + CH3
----------------------------------------
C5H11-3 -> C5H10-2 + H
----------------------------------------
C5H91-3 -> C4H6 + CH3
----------------------------------------
C5H91-3 -> C5H81-3 + H
----------------------------------------
C5H91-4 -> C3H6 + C2H3
----------------------------------------
C5H91-5 -> C2H4 + C3H5-A
----------------------------------------
C5H92-4 -> C5H81-3 + H
----------------------------------------
C5H92-5 -> C2H4 + C3H5-S
----------------------------------------
C5H9O1-3 -> C2H3CHO + C2H5
----------------------------------------
C5H9O1-3 -> C2H5CHO + C2H3
----------------------------------------
C5H9O2-4 -> SC3H5CHO + CH3
----------------------------------------
C5H9O2-4 -> CH3CHO + C3H5-S
----------------------------------------
C5H11O-1 -> CH2O + PC4H9
----------------------------------------
C5H11O-2 -> CH3CHO + NC3H7
----------------------------------------
C5H11O-3 -> C2H5 + C2H5CHO
----------------------------------------
C5H11O2-1 -> C5H10-1 + HO2
----------------------------------------
C5H11O2-2 -> C5H10-1 + HO2
----------------------------------------
C5H11O2-2 -> C5H10-2 + HO2
----------------------------------------
C5H11O2-3 -> C5H10-2 + HO2
----------------------------------------
C5H10OOH1-2 -> C5H10O1-2 + OH
----------------------------------------
C5H10OOH1-3 -> C5H10O1-3 + OH
----------------------------------------
C5H10OOH1-4 -> C5H10O1-4 + OH
----------------------------------------
C5H10OOH1-5 -> C5H10O1-5 + OH
----------------------------------------
C5H10OOH2-1 -> C5H10O1-2 + OH
----------------------------------------
C5H10OOH2-3 -> C5H10O2-3 + OH
----------------------------------------
C5H10OOH2-4 -> C5H10O2-4 + OH
----------------------------------------
C5H10OOH2-5 -> C5H10O1-4 + OH
----------------------------------------
C5H10OOH3-2 -> C5H10O2-3 + OH
----------------------------------------
C5H10OOH3-1 -> C5H10O1-3 + OH
----------------------------------------
C5H10OOH1-2 -> C5H10-1 + HO2
----------------------------------------
C5H10OOH2-1 -> C5H10-1 + HO2
----------------------------------------
C5H10OOH2-3 -> C5H10-2 + HO2
----------------------------------------
C5H10OOH3-2 -> C5H10-2 + HO2
----------------------------------------
C5H10OOH1-2O2 -> NC5KET12 + OH
----------------------------------------
C5H10OOH1-3O2 -> NC5KET13 + OH
----------------------------------------
C5H10OOH1-4O2 -> NC5KET14 + OH
----------------------------------------
C5H10OOH1-5O2 -> NC5KET15 + OH
----------------------------------------
C5H10OOH2-1O2 -> NC5KET21 + OH
----------------------------------------
C5H10OOH2-3O2 -> NC5KET23 + OH
----------------------------------------
C5H10OOH2-4O2 -> NC5KET24 + OH
----------------------------------------
C5H10OOH2-5O2 -> NC5KET25 + OH
----------------------------------------
C5H10OOH3-1O2 -> NC5KET31 + OH
----------------------------------------
C5H10OOH3-2O2 -> NC5KET32 + OH
----------------------------------------
C5H10OH-1 -> C5H10-1 + OH
----------------------------------------
C5H10OH-2 -> C5H10-2 + OH
----------------------------------------
C6H13-1 -> C2H4 + PC4H9
----------------------------------------
C6H13-1 -> C6H12-1 + H
----------------------------------------
C6H13-2 -> C3H6 + NC3H7
----------------------------------------
C6H13-2 -> C6H12-1 + H
----------------------------------------
C6H13-2 -> C6H12-2 + H
----------------------------------------
C6H13-3 -> C4H8-1 + C2H5
----------------------------------------
C6H13-3 -> C5H10-1 + CH3
----------------------------------------
C6H13-3 -> C6H12-2 + H
----------------------------------------
C6H13-3 -> C6H12-3 + H
----------------------------------------
C6H11O1-3 -> C2H3CHO + NC3H7
----------------------------------------
C6H11O1-3 -> NC3H7CHO + C2H3
----------------------------------------
C6H11O2-4 -> SC3H5CHO + C2H5
----------------------------------------
C6H11O2-4 -> C2H5CHO + C3H5-S
----------------------------------------
C6H13O2-1 -> C6H12-1 + HO2
----------------------------------------
C6H13O2-2 -> C6H12-1 + HO2
----------------------------------------
C6H13O2-2 -> C6H12-2 + HO2
----------------------------------------
C6H13O2-3 -> C6H12-3 + HO2
----------------------------------------
C6H13O-1 -> C5H11-1 + CH2O
----------------------------------------
C6H13O-2 -> PC4H9 + CH3CHO
----------------------------------------
C6H13O-3 -> C2H5CHO + NC3H7
----------------------------------------
C6H12OOH1-2 -> C6H12O1-2 + OH
----------------------------------------
C6H12OOH1-3 -> C6H12O1-3 + OH
----------------------------------------
C6H12OOH1-4 -> C6H12O1-4 + OH
----------------------------------------
C6H12OOH1-5 -> C6H12O1-5 + OH
----------------------------------------
C6H12OOH2-1 -> C6H12O1-2 + OH
----------------------------------------
C6H12OOH2-3 -> C6H12O2-3 + OH
----------------------------------------
C6H12OOH2-4 -> C6H12O2-4 + OH
----------------------------------------
C6H12OOH2-5 -> C6H12O2-5 + OH
----------------------------------------
C6H12OOH2-6 -> C6H12O1-5 + OH
----------------------------------------
C6H12OOH3-2 -> C6H12O2-3 + OH
----------------------------------------
C6H12OOH3-4 -> C6H12O3-4 + OH
----------------------------------------
C6H12OOH3-1 -> C6H12O1-3 + OH
----------------------------------------
C6H12OOH3-5 -> C6H12O2-4 + OH
----------------------------------------
C6H12OOH3-6 -> C6H12O1-4 + OH
----------------------------------------
C6H12OOH1-2O2 -> NC6KET12 + OH
----------------------------------------
C6H12OOH1-3O2 -> NC6KET13 + OH
----------------------------------------
C6H12OOH1-4O2 -> NC6KET14 + OH
----------------------------------------
C6H12OOH1-5O2 -> NC6KET15 + OH
----------------------------------------
C6H12OOH2-1O2 -> NC6KET21 + OH
----------------------------------------
C6H12OOH2-3O2 -> NC6KET23 + OH
----------------------------------------
C6H12OOH2-4O2 -> NC6KET24 + OH
----------------------------------------
C6H12OOH2-5O2 -> NC6KET25 + OH
----------------------------------------
C6H12OOH2-6O2 -> NC6KET26 + OH
----------------------------------------
C6H12OOH3-1O2 -> NC6KET31 + OH
----------------------------------------
C6H12OOH3-2O2 -> NC6KET32 + OH
----------------------------------------
C6H12OOH3-4O2 -> NC6KET34 + OH
----------------------------------------
C6H12OOH3-5O2 -> NC6KET35 + OH
----------------------------------------
C6H12OOH3-6O2 -> NC6KET36 + OH
----------------------------------------
C6H12OH-2 -> C6H12-2 + OH
----------------------------------------
C6H12OH-3 -> C6H12-3 + OH
----------------------------------------
NC4H9CO -> PC4H9 + CO
----------------------------------------
C4H8CHO-1 -> C2H4 + CH2CH2CHO
----------------------------------------
C4H8CHO-2 -> C3H6 + CH2CHO
----------------------------------------
C4H8CHO-3 -> C4H8-1 + HCO
----------------------------------------
C4H8CHO-3 -> AC3H5CHO + CH3
----------------------------------------
C4H8CHO-4 -> C2H3CHO + C2H5
----------------------------------------
AC3H5CO -> C3H5-A + CO
----------------------------------------
C3H6COCH3-1 -> C2H4 + CH3COCH2
----------------------------------------
C3H6COCH3-2 -> C3H6 + CH3CO
----------------------------------------
C3H6COCH3-3 -> C2H3COCH3 + CH3
----------------------------------------
NC3H7COCH2 -> NC3H7 + CH2CO
----------------------------------------
C2H5COC2H4P -> C2H5CO + C2H4
----------------------------------------
C2H5COC2H4S -> C2H5COC2H3 + H
----------------------------------------
PC2H4COC2H3 -> C2H3CO + C2H4
----------------------------------------
SC2H4COC2H3 -> CH3CHCO + C2H3
----------------------------------------
C7H15-1 -> C5H11-1 + C2H4
----------------------------------------
C7H15-1 -> C7H14-1 + H
----------------------------------------
C7H15-2 -> PC4H9 + C3H6
----------------------------------------
C7H15-2 -> C7H14-1 + H
----------------------------------------
C7H15-2 -> C7H14-2 + H
----------------------------------------
C7H15-3 -> C4H8-1 + NC3H7
----------------------------------------
C7H15-3 -> C6H12-1 + CH3
----------------------------------------
C7H15-3 -> C7H14-2 + H
----------------------------------------
C7H15-3 -> C7H14-3 + H
----------------------------------------
C7H15-4 -> C2H5 + C5H10-1
----------------------------------------
C7H15-4 -> C7H14-3 + H
----------------------------------------
C7H131-3 -> C4H6 + NC3H7
----------------------------------------
C7H131-4 -> C5H10-1 + C2H3
----------------------------------------
C7H131-4 -> C5H81-3 + C2H5
----------------------------------------
C7H131-5 -> C4H8-1 + C3H5-A
----------------------------------------
C7H131-6 -> C3H6 + C4H71-4
----------------------------------------
C7H131-7 -> C2H4 + C5H91-5
----------------------------------------
C7H132-5 -> C4H8-1 + C3H5-S
----------------------------------------
C7H132-6 -> C3H6 + C4H71-3
----------------------------------------
C7H132-7 -> C2H4 + C5H92-5
----------------------------------------
C7H133-1 -> C2H4 + C5H91-1
----------------------------------------
C7H133-6 -> C3H6 + C4H71-1
----------------------------------------
C7H133-7 -> C2H4 + C5H91-3
----------------------------------------
C7H13O1-3 -> C2H3CHO + PC4H9
----------------------------------------
C7H13O1-3 -> NC4H9CHO + C2H3
----------------------------------------
C7H13O2-4 -> SC3H5CHO + NC3H7
----------------------------------------
C7H13O2-4 -> NC3H7CHO + C3H5-S
----------------------------------------
C7H13O3-5 -> C4H7CHO1-1 + C2H5
----------------------------------------
C7H13O3-5 -> C2H5CHO + C4H71-1
----------------------------------------
C7H15O2-1 <=> C7H14-1 + HO2
----------------------------------------
C7H15O2-2 <=> C7H14-1 + HO2
----------------------------------------
C7H15O2-2 <=> C7H14-2 + HO2
----------------------------------------
C7H15O2-3 <=> C7H14-2 + HO2
----------------------------------------
C7H15O2-3 <=> C7H14-3 + HO2
----------------------------------------
C7H15O2-4 <=> C7H14-3 + HO2
----------------------------------------
C7H15O-1 -> CH2O + C6H13-1
----------------------------------------
C7H15O-2 -> CH3CHO + C5H11-1
----------------------------------------
C7H15O-3 -> C2H5CHO + PC4H9
----------------------------------------
C7H15O-4 -> NC3H7CHO + NC3H7
----------------------------------------
C7H14OOH1-2 -> C7H14O1-2 + OH
----------------------------------------
C7H14OOH1-3 -> C7H14O1-3 + OH
----------------------------------------
C7H14OOH1-4 -> C7H14O1-4 + OH
----------------------------------------
C7H14OOH1-5 -> C7H14O1-5 + OH
----------------------------------------
C7H14OOH2-1 -> C7H14O1-2 + OH
----------------------------------------
C7H14OOH2-3 -> C7H14O2-3 + OH
----------------------------------------
C7H14OOH2-4 -> C7H14O2-4 + OH
----------------------------------------
C7H14OOH2-5 -> C7H14O2-5 + OH
----------------------------------------
C7H14OOH2-6 -> C7H14O2-6 + OH
----------------------------------------
C7H14OOH3-1 -> C7H14O1-3 + OH
----------------------------------------
C7H14OOH3-2 -> C7H14O2-3 + OH
----------------------------------------
C7H14OOH3-4 -> C7H14O3-4 + OH
----------------------------------------
C7H14OOH3-5 -> C7H14O3-5 + OH
----------------------------------------
C7H14OOH3-6 -> C7H14O2-5 + OH
----------------------------------------
C7H14OOH3-7 -> C7H14O1-5 + OH
----------------------------------------
C7H14OOH4-1 -> C7H14O1-4 + OH
----------------------------------------
C7H14OOH4-2 -> C7H14O2-4 + OH
----------------------------------------
C7H14OOH4-3 -> C7H14O3-4 + OH
----------------------------------------
C7H14OOH1-3 -> C4H7OOH1-4 + NC3H7
----------------------------------------
C7H14OOH1-4 -> C5H9OOH1-5 + C2H5
----------------------------------------
C7H14OOH2-4 -> C5H9OOH1-4 + C2H5
----------------------------------------
C7H14OOH2-5 -> C4H8-1 + C3H6OOH2-1
----------------------------------------
C7H14OOH2-5 -> C6H11OOH1-5 + CH3
----------------------------------------
C7H14OOH3-5 -> C6H11OOH1-4 + CH3
----------------------------------------
C7H14OOH3-6 -> C4H8OOH2-1 + C3H6
----------------------------------------
C7H14OOH4-1 -> C5H10OOH2-1 + C2H4
----------------------------------------
C7H14OOH1-2O2 <=> NC7KET12 + OH
----------------------------------------
C7H14OOH1-3O2 <=> NC7KET13 + OH
----------------------------------------
C7H14OOH1-4O2 <=> NC7KET14 + OH
----------------------------------------
C7H14OOH1-5O2 <=> NC7KET15 + OH
----------------------------------------
C7H14OOH2-1O2 <=> NC7KET21 + OH
----------------------------------------
C7H14OOH2-3O2 <=> NC7KET23 + OH
----------------------------------------
C7H14OOH2-4O2 <=> NC7KET24 + OH
----------------------------------------
C7H14OOH2-5O2 <=> NC7KET25 + OH
----------------------------------------
C7H14OOH2-6O2 <=> NC7KET26 + OH
----------------------------------------
C7H14OOH3-1O2 <=> NC7KET31 + OH
----------------------------------------
C7H14OOH3-2O2 <=> NC7KET32 + OH
----------------------------------------
C7H14OOH3-4O2 <=> NC7KET34 + OH
----------------------------------------
C7H14OOH3-5O2 <=> NC7KET35 + OH
----------------------------------------
C7H14OOH3-6O2 <=> NC7KET36 + OH
----------------------------------------
C7H14OOH3-7O2 <=> NC7KET37 + OH
----------------------------------------
C7H14OOH4-1O2 <=> NC7KET41 + OH
----------------------------------------
C7H14OOH4-2O2 <=> NC7KET42 + OH
----------------------------------------
C7H14OOH4-3O2 <=> NC7KET43 + OH
----------------------------------------
C7H14OH-1 -> C7H14-1 + OH
----------------------------------------
C7H14OH-2 -> C7H14-2 + OH
----------------------------------------
C7H14OH-3 -> C7H14-3 + OH
----------------------------------------
NC5H11CO -> C5H11-1 + CO
----------------------------------------
C5H10CHO-1 -> C2H4 + C3H6CHO-1
----------------------------------------
C5H10CHO-2 -> C3H6 + CH2CH2CHO
----------------------------------------
C5H10CHO-3 -> C4H8-1 + CH2CHO
----------------------------------------
C5H10CHO-3 -> C4H7CHO1-4 + CH3
----------------------------------------
C5H10CHO-4 -> AC3H5CHO + C2H5
----------------------------------------
C5H10CHO-4 -> C5H10-1 + HCO
----------------------------------------
C5H10CHO-5 -> C2H3CHO + NC3H7
----------------------------------------
C4H7CO1-4 -> C4H71-4 + CO
----------------------------------------
C4H6CHO1-43 -> C4H6 + HCO
----------------------------------------
C4H6CHO1-44 -> C2H3CHO + C2H3
----------------------------------------
C4H8COCH3-1 -> CH2CH2COCH3 + C2H4
----------------------------------------
C4H8COCH3-2 -> C3H6 + CH3COCH2
----------------------------------------
C4H8COCH3-3 -> C4H8-1 + CH3CO
----------------------------------------
C4H8COCH3-4 -> C2H3COCH3 + C2H5
----------------------------------------
NC4H9COCH2 -> PC4H9 + CH2CO
----------------------------------------
C4H7O1-4 -> CH2O + C3H5-A
----------------------------------------
C5H9O1-4 -> CH3CHO + C3H5-A
----------------------------------------
C5H9O1-4 -> AC3H5CHO + CH3
----------------------------------------
C5H9O1-5 -> CH2O + C4H71-4
----------------------------------------
C6H11O1-4 -> AC3H5CHO + C2H5
----------------------------------------
C6H11O1-4 -> C2H5CHO + C3H5-A
----------------------------------------
C6H11O1-5 -> C4H7CHO1-4 + CH3
----------------------------------------
C6H11O1-5 -> CH3CHO + C4H71-4
----------------------------------------
C5H91-1 -> C2H2 + NC3H7
----------------------------------------
C4H7CO1-1 -> C4H71-1 + CO
----------------------------------------
C4H6CHO1-14 -> C2H4 + CHCHCHO
----------------------------------------
C4H6CHO1-13 -> C4H6 + HCO
----------------------------------------
C3H6COC2H5-1 -> C2H4 + C2H5COCH2
----------------------------------------
C3H6COC2H5-2 -> C3H6 + C2H5CO
----------------------------------------
C3H6COC2H5-3 -> C2H5COC2H3 + CH3
----------------------------------------
NC3H7COC2H4P -> NC3H7CO + C2H4
----------------------------------------
NC3H7COC2H4S -> CH3CHCO + NC3H7
----------------------------------------
C6H12-1 <=> C3H6 + C3H6
----------------------------------------
C6H111O2-3 -> C6H101-3 + HO2
----------------------------------------
C6H111O2-4 -> C6H101-3 + HO2
----------------------------------------
C6H111O2-5 -> C6H101-4 + HO2
----------------------------------------
C6H111O2-6 -> C6H101-5 + HO2
----------------------------------------
C6H111O2-5 -> C6H101-5 + HO2
----------------------------------------
C6H112O2-4 -> C6H101-3 + HO2
----------------------------------------
C6H112O2-5 -> C6H102-4 + HO2
----------------------------------------
C6H112O2-6 -> C6H101-4 + HO2
----------------------------------------
C6H113O2-2 -> C6H101-3 + HO2
----------------------------------------
C6H113O2-1 -> C6H101-3 + HO2
----------------------------------------
C6H101OOH3-4 -> ETES1 + OH
----------------------------------------
C6H101OOH3-5 -> MVOX + OH
----------------------------------------
C6H101OOH3-4 -> VTHF + OH
----------------------------------------
C6H101OOH4-3 -> EDHF + OH
----------------------------------------
C6H101OOH4-3 -> ETES1 + OH
----------------------------------------
C6H101OOH4-5 -> ETES1 + OH
----------------------------------------
C6H101OOH4-6 -> ETES1 + OH
----------------------------------------
C6H101OOH5-3 -> MVOX + OH
----------------------------------------
C6H101OOH5-4 -> ETES1 + OH
----------------------------------------
C6H101OOH5-6 -> ETES1 + OH
----------------------------------------
C6H101OOH6-3 -> VTHF + OH
----------------------------------------
C6H101OOH6-4 -> ETES1 + OH
----------------------------------------
C6H101OOH6-5 -> ETES1 + OH
----------------------------------------
C6H102OOH4-5 -> ETES1 + OH
----------------------------------------
C6H102OOH4-6 -> ETES1 + OH
----------------------------------------
C6H102OOH5-4 -> ETES1 + OH
----------------------------------------
C6H102OOH5-6 -> ETES1 + OH
----------------------------------------
C6H102OOH6-4 -> ETES1 + OH
----------------------------------------
C6H102OOH6-5 -> ETES1 + OH
----------------------------------------
C6H103OOH2-1 -> ETES1 + OH
----------------------------------------
C6H103OOH1-2 -> ETES1 + OH
----------------------------------------
C6H101OOH4-5 -> C3H5-A + AC3H5OOH
----------------------------------------
C6H101OOH5-6 -> C4H71-4 + C2H3OOH
----------------------------------------
C6H101OOH6-5 -> C3H5-A + AC3H5OOH
----------------------------------------
C6H102OOH6-5 -> C3H5-T + AC3H5OOH
----------------------------------------
C6H101OOH3-4O2 -> NC6D1KET34 + OH
----------------------------------------
C6H101OOH3-5O2 -> NC6D1KET35 + OH
----------------------------------------
C6H101OOH3-6O2 -> NC6D1KET36 + OH
----------------------------------------
C6H101OOH4-3O2 -> NC6D1KET43 + OH
----------------------------------------
C6H101OOH4-5O2 -> NC6D1KET45 + OH
----------------------------------------
C6H101OOH4-6O2 -> NC6D1KET46 + OH
----------------------------------------
C6H101OOH5-3O2 -> NC6D1KET53 + OH
----------------------------------------
C6H101OOH5-4O2 -> NC6D1KET54 + OH
----------------------------------------
C6H101OOH5-6O2 -> NC6D1KET56 + OH
----------------------------------------
C6H101OOH6-3O2 -> NC6D1KET63 + OH
----------------------------------------
C6H101OOH6-4O2 -> NC6D1KET64 + OH
----------------------------------------
C6H101OOH6-5O2 -> NC6D1KET65 + OH
----------------------------------------
C6H102OOH4-5O2 -> NC6D2KET45 + OH
----------------------------------------
C6H102OOH4-6O2 -> NC6D2KET46 + OH
----------------------------------------
C6H102OOH5-4O2 -> NC6D2KET54 + OH
----------------------------------------
C6H102OOH5-6O2 -> NC6D2KET56 + OH
----------------------------------------
C6H102OOH6-4O2 -> NC6D2KET64 + OH
----------------------------------------
C6H102OOH6-5O2 -> NC6D2KET65 + OH
----------------------------------------
C6H103OOH2-1O2 -> NC6D3KET21 + OH
----------------------------------------
C6H103OOH1-2O2 -> NC6D3KET12 + OH
----------------------------------------
C6H12OH-1 -> CH3CHO + PC4H9
----------------------------------------
C6H12OH-1 -> C2H5CHO + NC3H7
----------------------------------------
C6H12OH-2 -> NC3H7CHO + C2H5
----------------------------------------
C6H12OH-2 -> NC4H9CHO + CH3
----------------------------------------
C6H12OH-3 -> NC3H7CHO + C2H5
----------------------------------------
C6H112O2-1 -> C2H3COC3H7 + OH
----------------------------------------
C6H111O2-3 -> C2H3COC3H7 + OH
----------------------------------------
C6H101OOH3-6 -> C2H3COC3H7 + OH
----------------------------------------
In [21]:
mprint('# Multiple matching reactions ({})\n These reactions are unimolecular dissociation (or bimolecular recombination) but matched *multiple* radical recombination in RMG'.format(len(multiple_matching_reactions)))
if not multiple_matching_reactions: print "None!"
for r,rlist in multiple_matching_reactions.iteritems():
    display(make_rmg_reaction(r))
    print str(r)
    for rx in rlist:
        display(rx)
    print '-'*40

Multiple matching reactions (0)

These reactions are unimolecular dissociation (or bimolecular recombination) but matched multiple radical recombination in RMG

None!
In [22]:
mprint(('# Parent molecule is a radical ({})\n'
       'These reactions are unimolecular dissociation (or bimolecular recombination) '
        'but the unimolecular parent (or product of recombination) is itself a radical '
        'so we are excluding them').format(len(parent_is_radical)))
if not parent_is_radical: print "None!"
for r,species in parent_is_radical.iteritems():
    display(make_rmg_reaction(r))
    print str(r)
    print '-'*40

Parent molecule is a radical (91)

These reactions are unimolecular dissociation (or bimolecular recombination) but the unimolecular parent (or product of recombination) is itself a radical so we are excluding them

O2CHO -> HCO + O2
----------------------------------------
C2H5O2 -> C2H5 + O2
----------------------------------------
CH3CO3 -> CH3CO + O2
----------------------------------------
O2C2H4OH -> PC2H4OH + O2
----------------------------------------
CH3COCH2O2 -> CH3COCH2 + O2
----------------------------------------
CH3OCH2O2 -> CH3OCH2 + O2
----------------------------------------
O2CH2OCH2O2H -> CH2OCH2O2H + O2
----------------------------------------
HOC3H6O2 -> C3H6OH + O2
----------------------------------------
NC3H7O2 -> NC3H7 + O2
----------------------------------------
IC3H7O2 -> IC3H7 + O2
----------------------------------------
C3H6OOH1-2O2 -> C3H6OOH1-2 + O2
----------------------------------------
C3H6OOH1-3O2 -> C3H6OOH1-3 + O2
----------------------------------------
C3H6OOH2-1O2 -> C3H6OOH2-1 + O2
----------------------------------------
C4H8OH-1O2 -> PC4H8OH + O2
----------------------------------------
C4H8OH-2O2 -> SC4H8OH + O2
----------------------------------------
PC4H9O2 -> PC4H9 + O2
----------------------------------------
SC4H9O2 -> SC4H9 + O2
----------------------------------------
C4H8OOH1-2O2 -> C4H8OOH1-2 + O2
----------------------------------------
C4H8OOH1-3O2 -> C4H8OOH1-3 + O2
----------------------------------------
C4H8OOH1-4O2 -> C4H8OOH1-4 + O2
----------------------------------------
C4H8OOH2-1O2 -> C4H8OOH2-1 + O2
----------------------------------------
C4H8OOH2-3O2 -> C4H8OOH2-3 + O2
----------------------------------------
C4H8OOH2-4O2 -> C4H8OOH2-4 + O2
----------------------------------------
CH3CHOOCOCH3 -> CH3CHCOCH3 + O2
----------------------------------------
IC4H9O2 -> IC4H9 + O2
----------------------------------------
TC4H9O2 -> TC4H9 + O2
----------------------------------------
IO2C4H8OH -> IC4H8OH + O2
----------------------------------------
IC4H8OOH-IO2 -> IC4H8O2H-I + O2
----------------------------------------
TC4H8OOH-IO2 -> TC4H8O2H-I + O2
----------------------------------------
IC4H8OOH-TO2 -> IC4H8O2H-T + O2
----------------------------------------
TC3H6O2CHO -> TC3H6CHO + O2
----------------------------------------
O2C4H8CHO -> TC4H8CHO + O2
----------------------------------------
C5H11O2-1 -> C5H11-1 + O2
----------------------------------------
C5H11O2-2 -> C5H11-2 + O2
----------------------------------------
C5H11O2-3 -> C5H11-3 + O2
----------------------------------------
C5H10OOH1-2O2 -> C5H10OOH1-2 + O2
----------------------------------------
C5H10OOH1-3O2 -> C5H10OOH1-3 + O2
----------------------------------------
C5H10OOH1-4O2 -> C5H10OOH1-4 + O2
----------------------------------------
C5H10OOH1-5O2 -> C5H10OOH1-5 + O2
----------------------------------------
C5H10OOH2-1O2 -> C5H10OOH2-1 + O2
----------------------------------------
C5H10OOH2-3O2 -> C5H10OOH2-3 + O2
----------------------------------------
C5H10OOH2-4O2 -> C5H10OOH2-4 + O2
----------------------------------------
C5H10OOH2-5O2 -> C5H10OOH2-5 + O2
----------------------------------------
C5H10OOH3-1O2 -> C5H10OOH3-1 + O2
----------------------------------------
C5H10OOH3-2O2 -> C5H10OOH3-2 + O2
----------------------------------------
O2C5H10OH-1 -> C5H10OH-1 + O2
----------------------------------------
O2C5H10OH-2 -> C5H10OH-2 + O2
----------------------------------------
C6H13O2-1 -> C6H13-1 + O2
----------------------------------------
C6H13O2-2 -> C6H13-2 + O2
----------------------------------------
C6H13O2-3 -> C6H13-3 + O2
----------------------------------------
C6H12OOH1-2O2 -> C6H12OOH1-2 + O2
----------------------------------------
C6H12OOH1-3O2 -> C6H12OOH1-3 + O2
----------------------------------------
C6H12OOH1-4O2 -> C6H12OOH1-4 + O2
----------------------------------------
C6H12OOH1-5O2 -> C6H12OOH1-5 + O2
----------------------------------------
C6H12OOH2-1O2 -> C6H12OOH2-1 + O2
----------------------------------------
C6H12OOH2-3O2 -> C6H12OOH2-3 + O2
----------------------------------------
C6H12OOH2-4O2 -> C6H12OOH2-4 + O2
----------------------------------------
C6H12OOH2-5O2 -> C6H12OOH2-5 + O2
----------------------------------------
C6H12OOH2-6O2 -> C6H12OOH2-6 + O2
----------------------------------------
C6H12OOH3-1O2 -> C6H12OOH3-1 + O2
----------------------------------------
C6H12OOH3-2O2 -> C6H12OOH3-2 + O2
----------------------------------------
C6H12OOH3-4O2 -> C6H12OOH3-4 + O2
----------------------------------------
C6H12OOH3-5O2 -> C6H12OOH3-5 + O2
----------------------------------------
C6H12OOH3-6O2 -> C6H12OOH3-6 + O2
----------------------------------------
O2C6H12OH-2 -> C6H12OH-2 + O2
----------------------------------------
O2C6H12OH-3 -> C6H12OH-3 + O2
----------------------------------------
C7H15O2-1 -> C7H15-1 + O2
----------------------------------------
C7H15O2-2 -> C7H15-2 + O2
----------------------------------------
C7H15O2-3 -> C7H15-3 + O2
----------------------------------------
C7H15O2-4 -> C7H15-4 + O2
----------------------------------------
C7H14OOH1-2O2 -> C7H14OOH1-2 + O2
----------------------------------------
C7H14OOH1-3O2 -> C7H14OOH1-3 + O2
----------------------------------------
C7H14OOH1-4O2 -> C7H14OOH1-4 + O2
----------------------------------------
C7H14OOH1-5O2 -> C7H14OOH1-5 + O2
----------------------------------------
C7H14OOH2-1O2 -> C7H14OOH2-1 + O2
----------------------------------------
C7H14OOH2-3O2 -> C7H14OOH2-3 + O2
----------------------------------------
C7H14OOH2-4O2 -> C7H14OOH2-4 + O2
----------------------------------------
C7H14OOH2-5O2 -> C7H14OOH2-5 + O2
----------------------------------------
C7H14OOH2-6O2 -> C7H14OOH2-6 + O2
----------------------------------------
C7H14OOH3-1O2 -> C7H14OOH3-1 + O2
----------------------------------------
C7H14OOH3-2O2 -> C7H14OOH3-2 + O2
----------------------------------------
C7H14OOH3-4O2 -> C7H14OOH3-4 + O2
----------------------------------------
C7H14OOH3-5O2 -> C7H14OOH3-5 + O2
----------------------------------------
C7H14OOH3-6O2 -> C7H14OOH3-6 + O2
----------------------------------------
C7H14OOH3-7O2 -> C7H14OOH3-7 + O2
----------------------------------------
C7H14OOH4-1O2 -> C7H14OOH4-1 + O2
----------------------------------------
C7H14OOH4-2O2 -> C7H14OOH4-2 + O2
----------------------------------------
C7H14OOH4-3O2 -> C7H14OOH4-3 + O2
----------------------------------------
O2C7H14OH-1 -> C7H14OH-1 + O2
----------------------------------------
O2C7H14OH-2 -> C7H14OH-2 + O2
----------------------------------------
O2C7H14OH-3 -> C7H14OH-3 + O2
----------------------------------------
In [23]:
mprint('# Matched reactions ({})\n These reactions each matched a unique radical recombinations in RMG'.format(len(matched_reactions)))
for r,r2 in matched_reactions.iteritems():
    display(r2)
    print str(r)
    print '-'*40

Matched reactions (110)

These reactions each matched a unique radical recombinations in RMG

H2 -> H + H
----------------------------------------
H2O -> H + OH
----------------------------------------
H2O2 (+ M) <=> OH + OH (+ M)
----------------------------------------
HO2CHO -> OCHO + OH
----------------------------------------
HOCHO -> HCO + OH
----------------------------------------
HOCH2O2H -> HOCH2O + OH
----------------------------------------
CH3OH (+ M) <=> CH3 + OH (+ M)
----------------------------------------
CH3OH (+ M) <=> CH2OH + H (+ M)
----------------------------------------
CH3O2H -> CH3O + OH
----------------------------------------
C2H5O2H -> C2H5O + OH
----------------------------------------
CH3CHO -> CH3 + HCO
----------------------------------------
CH3CO3H -> CH3CO2 + OH
----------------------------------------
C2H5OH (+ M) <=> CH2OH + CH3 (+ M)
----------------------------------------
C2H5OH (+ M) <=> C2H5 + OH (+ M)
----------------------------------------
CH3COCH3 (+ M) <=> CH3CO + CH3 (+ M)
----------------------------------------
CH3COCH2O2H -> CH3COCH2O + OH
----------------------------------------
C2H3CHO -> C2H3 + HCO
----------------------------------------
C2H5CHO -> C2H5 + HCO
----------------------------------------
CH3OCH3 (+ M) <=> CH3 + CH3O (+ M)
----------------------------------------
CH3OCH2O2H -> CH3OCH2O + OH
----------------------------------------
HO2CH2OCHO -> OCH2OCHO + OH
----------------------------------------
CH3OCHO -> CH2OCHO + H
----------------------------------------
CH3OCHO -> CH3OCO + H
----------------------------------------
CH3OCHO -> CH3O + HCO
----------------------------------------
CH3OCHO -> CH3 + OCHO
----------------------------------------
C3H8 (+ M) <=> CH3 + C2H5 (+ M)
----------------------------------------
C3H8 -> NC3H7 + H
----------------------------------------
C3H8 -> IC3H7 + H
----------------------------------------
C3H6 -> C2H3 + CH3
----------------------------------------
C3H6 -> C3H5-A + H
----------------------------------------
C3H6 -> C3H5-S + H
----------------------------------------
C3H6 -> C3H5-T + H
----------------------------------------
C3H4-A -> C3H3 + H
----------------------------------------
C3H4-P -> C3H3 + H
----------------------------------------
C3H4-P -> C2H + CH3
----------------------------------------
NC3H7O2H -> NC3H7O + OH
----------------------------------------
IC3H7O2H -> IC3H7O + OH
----------------------------------------
AC3H5OOH -> C3H5O + OH
----------------------------------------
C2H3OOH -> CH2CHO + OH
----------------------------------------
C4H10 (+ M) <=> C2H5 + C2H5 (+ M)
----------------------------------------
C4H10 (+ M) <=> NC3H7 + CH3 (+ M)
----------------------------------------
C4H10 -> PC4H9 + H
----------------------------------------
C4H10 -> SC4H9 + H
----------------------------------------
C4H8-1 -> C3H5-A + CH3
----------------------------------------
C4H8-1 -> C2H3 + C2H5
----------------------------------------
C4H8-1 -> H + C4H71-3
----------------------------------------
C4H8-2 -> H + C4H71-3
----------------------------------------
C4H6 -> C2H3 + C2H3
----------------------------------------
PC4H9O2H -> PC4H9O + OH
----------------------------------------
SC4H9O2H -> SC4H9O + OH
----------------------------------------
IC4H10 (+ M) <=> CH3 + IC3H7 (+ M)
----------------------------------------
IC4H10 -> TC4H9 + H
----------------------------------------
IC4H10 -> IC4H9 + H
----------------------------------------
IC4H9O2H -> IC4H9O + OH
----------------------------------------
TC4H9O2H -> TC4H9O + OH
----------------------------------------
IC3H7CHO -> TC3H6CHO + H
----------------------------------------
IC3H7CHO -> IC3H7 + HCO
----------------------------------------
IC4H8 -> C3H5-T + CH3
----------------------------------------
IC4H8 -> IC4H7 + H
----------------------------------------
IC4H7OH -> IC4H6OH + H
----------------------------------------
IC4H7OOH -> IC4H7O + OH
----------------------------------------
IC4H7OH -> IC4H7O + H
----------------------------------------
IC4H7OH -> IC4H7 + OH
----------------------------------------
TC3H6OHCHO -> TC3H6CHO + OH
----------------------------------------
TC3H6OHCHO -> TC3H6OH + HCO
----------------------------------------
IC3H5OH -> C3H5-T + OH
----------------------------------------
IC4H7OH -> CH2CCH2OH + CH3
----------------------------------------
C3H5OH -> CH2CCH2OH + H
----------------------------------------
NC5H12 -> C5H11-1 + H
----------------------------------------
NC5H12 -> C5H11-2 + H
----------------------------------------
NC5H12 -> C5H11-3 + H
----------------------------------------
NC5H12 -> CH3 + PC4H9
----------------------------------------
NC5H12 -> NC3H7 + C2H5
----------------------------------------
C5H10-1 -> C2H5 + C3H5-A
----------------------------------------
C5H10-2 -> CH3 + C4H71-3
----------------------------------------
C5H11O2H-1 -> C5H11O-1 + OH
----------------------------------------
C5H11O2H-2 -> C5H11O-2 + OH
----------------------------------------
C5H11O2H-3 -> C5H11O-3 + OH
----------------------------------------
NC6H14 -> C5H11-1 + CH3
----------------------------------------
NC6H14 -> NC3H7 + NC3H7
----------------------------------------
NC6H14 -> PC4H9 + C2H5
----------------------------------------
NC6H14 -> C6H13-1 + H
----------------------------------------
NC6H14 -> C6H13-2 + H
----------------------------------------
NC6H14 -> C6H13-3 + H
----------------------------------------
C6H12-1 -> NC3H7 + C3H5-A
----------------------------------------
C6H12-2 -> C2H5 + C4H71-3
----------------------------------------
C6H12-3 -> CH3 + C5H91-3
----------------------------------------
C6H13O2H-1 -> C6H13O-1 + OH
----------------------------------------
C6H13O2H-2 -> C6H13O-2 + OH
----------------------------------------
C6H13O2H-3 -> C6H13O-3 + OH
----------------------------------------
AC3H5CHO -> C3H5-A + HCO
----------------------------------------
NC7H16 -> H + C7H15-1
----------------------------------------
NC7H16 -> H + C7H15-2
----------------------------------------
NC7H16 -> H + C7H15-3
----------------------------------------
NC7H16 -> H + C7H15-4
----------------------------------------
NC7H16 (+ M) <=> C6H13-1 + CH3 (+ M)
----------------------------------------
NC7H16 (+ M) <=> C5H11-1 + C2H5 (+ M)
----------------------------------------
NC7H16 (+ M) <=> PC4H9 + NC3H7 (+ M)
----------------------------------------
C7H14-1 -> PC4H9 + C3H5-A
----------------------------------------
C7H14-2 -> C4H71-3 + NC3H7
----------------------------------------
C7H14-3 -> C5H91-3 + C2H5
----------------------------------------
C7H15O2H-1 -> C7H15O-1 + OH
----------------------------------------
C7H15O2H-2 -> C7H15O-2 + OH
----------------------------------------
C7H15O2H-3 -> C7H15O-3 + OH
----------------------------------------
C7H15O2H-4 -> C7H15O-4 + OH
----------------------------------------
C4H7OOH1-4 -> C4H7O1-4 + OH
----------------------------------------
C5H9OOH1-4 -> C5H9O1-4 + OH
----------------------------------------
C5H9OOH1-5 -> C5H9O1-5 + OH
----------------------------------------
C6H11OOH1-4 -> C6H11O1-4 + OH
----------------------------------------
C6H11OOH1-5 -> C6H11O1-5 + OH
----------------------------------------
In [24]:
# Testing
display(r2)
print r2.labeledAtoms
print r2.labeledAtoms[0][1].bonds
print r2.reactants[0].getLabeledAtoms()
print r2.labeledProductAtoms
r2.labeledProductAtoms[0][1].bonds
[('*', <Atom 'O.'>), ('*', <Atom 'O.'>)]
{<Atom 'H'>: <Bond "1.0">}
{'*1': <Atom 'H'>, '*2': <Atom 'O'>}
[('*1', <Atom 'O'>), ('*2', <Atom 'O'>)]
Out[24]:
{<Atom 'C'>: <Bond "1.0">, <Atom 'O'>: <Bond "1.0">}
In [25]:
# preserve the previously loaded family(s) but add/replace any new ones
old_families = rmgDatabase.kinetics.families
rmgDatabase.kinetics.loadFamilies(path='.', families=['R_Roaming', 'R_Roaming_alpha'])
old_families.update(rmgDatabase.kinetics.families)
rmgDatabase.kinetics.families = old_families
rmgDatabase.kinetics.families
INFO:root:Loading the user-specified kinetics families from .
Out[25]:
{'R_Recombination': <ReactionFamily "R_Recombination">,
 'R_Roaming': <ReactionFamily "R_Roaming">,
 'R_Roaming_alpha': <ReactionFamily "R_Roaming_alpha">}

We have to perform another monkey-patch on RMG to make it use atom labels (if present) to restrict the subgraph isomorphism when matching a species to a reaction template, so that we only generate the roaming reaction that corresponds to our identified homolytic fission reaction (otherwise we'd get all the roamings associated with all the homolytic fissions from the parent molecule).

In [26]:
# Another monkey-patch
def __matchReactantToTemplate(self, reactant, templateReactant):
        """
        Return a complete list of the mappings if the provided reactant 
        matches the provided template reactant, or an empty list if not.
        """
        from rmgpy.data.base import LogicNode
        from rmgpy.molecule import Group

        if isinstance(templateReactant, list): templateReactant = templateReactant[0]
        struct = templateReactant.item
        
        if isinstance(struct, LogicNode):
            mappings = []
            for child_structure in struct.getPossibleStructures(self.groups.entries):
                mappings.extend(reactant.findSubgraphIsomorphisms(child_structure))
            return mappings
        elif isinstance(struct, Group):
            ## MOD
            template_labels = struct.getLabeledAtoms()
            initial_mapping = {}
            for label, atom in reactant.getLabeledAtoms().items():
                initial_mapping[atom] = template_labels[label]
            ## END MOD
            return reactant.findSubgraphIsomorphisms(struct, initial_mapping)
        else:
            raise NotImplementedError("Not expecting template of type {}".format(type(struct)))
    
rmgpy.data.kinetics.family.KineticsFamily._KineticsFamily__matchReactantToTemplate = __matchReactantToTemplate
In [27]:
mprint("# Some roaming reactions!")
all_roaming_reactions_parents = {}
all_roaming_reactions_by_parent = defaultdict(list)
for r1,r2 in matched_reactions.iteritems():
    roaming = rmgDatabase.kinetics.families['R_Roaming']
    roaming_alpha = rmgDatabase.kinetics.families['R_Roaming_alpha']
    print "The homolytic fission reaction"
    display(r2)
    if len(r2.reactants) == 1:
        reactant = r2.reactants[0]
        reactant.clearLabeledAtoms()
        for label, atom in r2.labeledProductAtoms:
            atom.label = label
        reverse = False
    elif len(r2.products) == 1:
        raise NotImplementedError, "Not got the label passing fixed in this direction"
        reactant = r2.products[0]
        for label,atom in r2.labeledAtoms:
            atom.label = label
        reverse = True
    else:
        raise Exception
    #print reactant.toAdjacencyList()

    roaming_reactions = roaming.generateReactions([reactant])
    roaming_reactions.extend(roaming_alpha.generateReactions([reactant]))

    # Restore the labels in case they got erased
    reactant.clearLabeledAtoms()
    for label, atom in r2.labeledProductAtoms:
        atom.label = label
    # now swap the labels
    old_labels = reactant.getLabeledAtoms()
    old_labels['*1'].label='*2'
    old_labels['*2'].label='*1'
    roaming_reactions.extend(roaming.generateReactions([reactant]))
    roaming_reactions.extend(roaming_alpha.generateReactions([reactant]))

    print "Has {} roaming reaction alternative pathways:".format(len(roaming_reactions))
    for r in roaming_reactions:
        display(r)
        if r.family != 'R_Roaming':
            print "Generated by reaction family {}".format(r.family)
        all_roaming_reactions_parents[r] = r1
        all_roaming_reactions_by_parent[r1].append(r)
    print '-'*40

Some roaming reactions!

The homolytic fission reaction
Has 0 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 0 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 0 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 2 roaming reaction alternative pathways:
Generated by reaction family R_Roaming_alpha
----------------------------------------
The homolytic fission reaction
Has 1 roaming reaction alternative pathways:
Generated by reaction family R_Roaming_alpha
----------------------------------------
The homolytic fission reaction
Has 1 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 0 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 1 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 1 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 1 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 1 roaming reaction alternative pathways:
Generated by reaction family R_Roaming_alpha
----------------------------------------
The homolytic fission reaction
Has 0 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 1 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 1 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 1 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 1 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 3 roaming reaction alternative pathways:
Generated by reaction family R_Roaming_alpha
Generated by reaction family R_Roaming_alpha
----------------------------------------
The homolytic fission reaction
Has 3 roaming reaction alternative pathways:
Generated by reaction family R_Roaming_alpha
Generated by reaction family R_Roaming_alpha
----------------------------------------
The homolytic fission reaction
Has 1 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 1 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 2 roaming reaction alternative pathways:
Generated by reaction family R_Roaming_alpha
----------------------------------------
The homolytic fission reaction
Has 0 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 0 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 3 roaming reaction alternative pathways:
Generated by reaction family R_Roaming_alpha
Generated by reaction family R_Roaming_alpha
----------------------------------------
The homolytic fission reaction
Has 2 roaming reaction alternative pathways:
Generated by reaction family R_Roaming_alpha
----------------------------------------
The homolytic fission reaction
Has 1 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 1 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 1 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 1 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 1 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 1 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 2 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 0 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 0 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 0 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 1 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 1 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 1 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 1 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 2 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 1 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 1 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 2 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 1 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 2 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 2 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 1 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 2 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 1 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 1 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 1 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 1 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 1 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 1 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 0 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 3 roaming reaction alternative pathways:
Generated by reaction family R_Roaming_alpha
----------------------------------------
The homolytic fission reaction
Has 3 roaming reaction alternative pathways:
Generated by reaction family R_Roaming_alpha
Generated by reaction family R_Roaming_alpha
----------------------------------------
The homolytic fission reaction
Has 2 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 0 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 0 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 1 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 1 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 0 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 3 roaming reaction alternative pathways:
Generated by reaction family R_Roaming_alpha
----------------------------------------
The homolytic fission reaction
Has 4 roaming reaction alternative pathways:
Generated by reaction family R_Roaming_alpha
Generated by reaction family R_Roaming_alpha
----------------------------------------
The homolytic fission reaction
Has 2 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 2 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 2 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 1 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 2 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 1 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 1 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 2 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 2 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 1 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 1 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 1 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 1 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 1 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 2 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 2 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 1 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 2 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 2 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 2 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 2 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 1 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 1 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 1 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 1 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 3 roaming reaction alternative pathways:
Generated by reaction family R_Roaming_alpha
Generated by reaction family R_Roaming_alpha
----------------------------------------
The homolytic fission reaction
Has 1 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 2 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 2 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 1 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 1 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 2 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 2 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 2 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 2 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 2 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 1 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 1 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 1 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 1 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 1 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 1 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 1 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 1 roaming reaction alternative pathways:
----------------------------------------
The homolytic fission reaction
Has 1 roaming reaction alternative pathways:
----------------------------------------
In [28]:
n = len(all_roaming_reactions_parents)
m = len(all_roaming_reactions_by_parent)
print "In total there are {} roaming reactions generated from {} parent reactions".format(n,m)
In total there are 142 roaming reactions generated from 96 parent reactions
In [29]:
# What types of kinetics do we need to deal with?
kinetics_types = Counter()
for r in all_roaming_reactions_by_parent.keys():
    kinetics_types[type(r.kinetics)] += 1
kinetics_types
Out[29]:
Counter({cantera.ck2cti.Arrhenius: 84, cantera.ck2cti.Falloff: 12})
In [30]:
species_lists_by_formula = defaultdict(list)
for species in speciesList:
    species_lists_by_formula[species.molecule[0].getFormula()].append(species)
    
    
all_new_species = []
for r, parent in all_roaming_reactions_parents.iteritems():
    # convert the reactants from Molecules into Species, although these won't be new
    assert len(r.reactants) == 1, "Going in unexpected direction"
    molecule = r.reactants[0]
    if type(molecule) == rmgpy.species.Species:
        # already converted (run this cell before?). Convert back!
        molecule = molecule.molecule[0]
    formula = molecule.getFormula()
    possibles = species_lists_by_formula[formula]
    for possible in possibles:
        if possible.isIsomorphic(molecule):
            species = possible
            break
    else:
        raise Exception("Wasn't expecting a new species as a reactant!")
    r.reactants[0] = species
            
    # now convert the products
    new_species = []
    for i, molecule in enumerate(r.products):
        if type(molecule) == rmgpy.species.Species:
            # already converted (run this cell before?). Convert back!
            molecule = molecule.molecule[0]
        formula = molecule.getFormula()
        possibles = species_lists_by_formula[formula]
        for possible in possibles:
            if possible.isIsomorphic(molecule):
                species = possible
                break
        else: # didn't break, so didn't find existing species
            species = rmgpy.species.Species(molecule=[molecule])
            species.generateResonanceIsomers()
            species_lists_by_formula[formula].append(species)
            new_species.append(species)
        r.products[i] = species
    if new_species:
        print "The roaming reaction"
        display(r)
        print "generated {} new species".format(len(new_species))
        for s in new_species:
            display(s)
            print s.molecule[0].getFormula(), s.molecule[0].toSMILES()
        print '-'*40
        all_new_species.extend(new_species)
        del(r.pairs) # no longer points to reagents, and not useful anyway
        
The roaming reaction
generated 1 new species
C5H8 C=C=CCC
----------------------------------------
The roaming reaction
generated 1 new species
C4H6 C=C=CC
----------------------------------------
The roaming reaction
generated 1 new species
C7H14O CCCC(=O)CCC
----------------------------------------
The roaming reaction
generated 1 new species
C3H4O C#CCO
----------------------------------------
The roaming reaction
generated 1 new species
C6H10O C=CCCC(C)=O
----------------------------------------
The roaming reaction
generated 1 new species
C7H14O CCCCCC(C)=O
----------------------------------------
The roaming reaction
generated 1 new species
C2H2O3 O=COC=O
----------------------------------------
The roaming reaction
generated 1 new species
C5H8O C=CCC(C)=O
----------------------------------------
The roaming reaction
generated 1 new species
C3H4O C=C=CO
----------------------------------------
The roaming reaction
generated 1 new species
C3H8O CC(C)O
----------------------------------------
The roaming reaction
generated 1 new species
C3H4O2 CC(=O)C=O
----------------------------------------
The roaming reaction
generated 1 new species
C7H14O CCCCC(=O)CC
----------------------------------------
The roaming reaction
generated 1 new species
C6H10O C=CCC(=O)CC
----------------------------------------
The roaming reaction
generated 1 new species
C7H14O CCCCCCC=O
----------------------------------------
In [31]:
mprint("## In total there are {} new species".format(len(all_new_species)))
mprint("We will need to get names, thermo, etc. for these")
for s in all_new_species:
    display(s)
    print s.molecule[0].getFormula(), s.molecule[0].toSMILES()

In total there are 14 new species

We will need to get names, thermo, etc. for these

C5H8 C=C=CCC
C4H6 C=C=CC
C7H14O CCCC(=O)CCC
C3H4O C#CCO
C6H10O C=CCCC(C)=O
C7H14O CCCCCC(C)=O
C2H2O3 O=COC=O
C5H8O C=CCC(C)=O
C3H4O C=C=CO
C3H8O CC(C)O
C3H4O2 CC(=O)C=O
C7H14O CCCCC(=O)CC
C6H10O C=CCC(=O)CC
C7H14O CCCCCCC=O
In [32]:
# Save/add these in a csv file, for use in the other notebook.
csv_filename = 'new-species-{}.csv'.format(model_name)
import pandas as pd
if not os.path.exists(csv_filename):
    with open(csv_filename,'w') as f:
        print "Making new file {}".format(csv_filename)
        f.write('SMILES, Name\n')
df = pd.read_csv(csv_filename, index_col=0)
for s in all_new_species:
    smiles = s.molecule[0].toSMILES()
    if smiles not in df.index:
        print "Adding {} to csv file".format(smiles)
        df.loc[smiles] = None
df.to_csv(csv_filename)
df
Out[32]:
Name
SMILES
CC(=O)C=O oxopropanal
CCCCCC(C)=O heptan2one
C#CCO prop2yn1ol
CCCCCCC=O heptanal
C=C=CCC penta12diene
C=C=CC C4H612
CCCC(=O)CCC heptan4one
C=CCCC(C)=O hex5en2one
C=C=CO propadienol
CC(C)O propan2ol
C=CCC(C)=O pent4en2one
C=CCC(=O)CC hex5en3one
CCCCC(=O)CC heptan3one
O=COC=O formicanhydride

New Species Data

Now go off and run the second workbook to generate data for the new species, then come back here to read it in.

In [33]:
# Naming new species
df = pd.read_csv(csv_filename, index_col=0)
for s in all_new_species:
    smiles = s.molecule[0].toSMILES()
    s.label = df.loc[smiles][0]
    display(s)
    print s.label
penta12diene
C4H612
heptan4one
prop2yn1ol
hex5en2one
heptan2one
formicanhydride
pent4en2one
propadienol
propan2ol
oxopropanal
heptan3one
hex5en3one
heptanal
In [34]:
new_parser = ck2cti.Parser()
new_thermo_filename = 'new-species-{}-thermo.txt'.format(model_name)
new_transport_filename = 'new-species-{}-transport.txt'.format(model_name)

surfaces = new_parser.convertMech(inputFile=new_thermo_filename,
                              thermoFile=None,
                              transportFile=new_transport_filename,
                                surfaceFile=None,
                              phaseName='gas',
                              outName=os.path.join(outdir, model_name+'.new-species.cti'),
                                  permissive=True)
# Copy the new species definitions into the previous parser
parser.speciesDict.update(new_parser.speciesDict)
for s in new_parser.speciesList:
    if s not in parser.speciesList:
        parser.speciesList.append(s)
parser.species_tokens.update(new_parser.species_tokens)
Wrote CTI mechanism file to 'CanteraFiles/heptane.new-species.cti'.
Mechanism contains 14 species and 0 reactions.

Model generation

Now how about finally making some alterative models?

In [35]:
"""
Remove reactions that make products we don't have in the model
because we don't have names, thermo, transport data yet.

For this check, we assume that anything with a label, we have data for,
and anything we don't have data for, does not have a label.

Now that we have generated data for the new species, this cell
should do nothing and report nothing.
"""
to_remove = []
for roaming,parent in all_roaming_reactions_parents.iteritems():
    if all([s.label for s in roaming.products]):
        # all species are identified and in model
        continue # to next reaction
    to_remove.append((roaming, parent))
for roaming,parent in to_remove:
    print("Removing roaming reaction {} because a product is not in the model".format(roaming))
    del(all_roaming_reactions_parents[roaming])
    all_roaming_reactions_by_parent[parent].remove(roaming)
In [36]:
def to_cantera(rmg_reaction, cti_parent):
    "Make a cantera reaction, and copy across the kinetics"
    if not all([s.label for s in rmg_reaction.products]):
        raise NotImplementedError("Generated species {} with no data".format(s.molecule[0].toSMILES()))
    reactants = [(1, parser.speciesDict[s.label]) for s in rmg_reaction.reactants]
    products = [(1, parser.speciesDict[s.label]) for s in rmg_reaction.products]
    cti_reaction = ck2cti.Reaction(reactants=reactants, products=products)
    cti_reaction.comment = "ROAMING: from parent reaction {} {!s}".format(cti_parent.index, cti_parent)
    k = cti_parent.kinetics
    if isinstance(k, ck2cti.Arrhenius):
        cti_reaction.kinetics = ck2cti.Arrhenius(A=k.A, T0=k.T0, b=k.b, Ea=k.Ea)
    elif isinstance(k, ck2cti.Falloff):
        klo = k.arrheniusLow
        khi = k.arrheniusHigh
        cti_reaction.kinetics = ck2cti.Falloff(
            arrheniusLow = ck2cti.Arrhenius(A=klo.A, T0=klo.T0, b=klo.b, Ea=klo.Ea, parser=parser),
            arrheniusHigh = ck2cti.Arrhenius(A=khi.A, T0=khi.T0, b=khi.b, Ea=khi.Ea, parser=parser),
            efficiencies = k.efficiencies,
            F = k.F,
        )
        cti_reaction.thirdBody = cti_parent.thirdBody
    elif isinstance(k, ck2cti.PDepArrhenius):
        cti_reaction.kinetics = ck2cti.PDepArrhenius(
            pressures = k.pressures,
            arrhenius = [ck2cti.Arrhenius(A=k0.A, T0=k0.T0, b=k0.b, Ea=k0.Ea, parser=parser) for k0 in k.arrhenius],
            parser = parser,
        )
        cti_reaction.thirdBody = cti_parent.thirdBody
    else:
        cti_reaction.kinetics = ck2cti.Arrhenius(A=(0, '1/s'), b=0, Ea=(0, 'cal/mol'))
        cti_reaction.comment += "\n  Parent kinetics of type {} couldn't be copied.".format(type(cti_parent.kinetics))
    cti_reaction.kinetics.parser = cti_parent.kinetics.parser
    cti_reaction.line_number = cti_parent.line_number
    return cti_reaction

We want to store the number of roaming reactions as an attribute number_of_roaming_reactions on the reaction object, that it knows how to print itself later.

In [37]:
# More monkeypatching, so that it works for FallOff and PLOG reactions

# When you try to set the number of roaming reactions on a Falloff kinetics type
# store that on BOTH of the Arrhenius objects (high and low),
# so they can both report the ALPHA thing
def falloff_roaming_setter(self, value):
    self.arrheniusHigh.number_of_roaming_reactions = value
    self.arrheniusLow.number_of_roaming_reactions = value
def falloff_roaming_getter(self):
    return self.arrheniusHigh.number_of_roaming_reactions
ck2cti.Falloff.number_of_roaming_reactions = property(falloff_roaming_getter, falloff_roaming_setter)

# When you try to set the number of roaming reactions on a PDepArrhenius kinetics type
# store that on EACH of the Arrhenius objects, so they can each report the ALPHA thing
def plog_roaming_setter(self, value):
    for k in self.arrhenius:
        k.number_of_roaming_reactions = value
def plog_roaming_getter(self):
    return self.arrhenius[0].number_of_roaming_reactions
ck2cti.PDepArrhenius.number_of_roaming_reactions = property(plog_roaming_getter, plog_roaming_setter)
In [38]:
# Monkey patch the ck2cti translator
def arrhenius_rateStr(self):
    number_of_roaming_reactions = getattr(self, 'number_of_roaming_reactions', 0)
    if number_of_roaming_reactions > 0:
        Anumber = '(ALPHA/{1:d}.)*{0:e}'.format(self.A[0], number_of_roaming_reactions)
    elif number_of_roaming_reactions < 0:
        Anumber = '(1-ALPHA)*{0:e}'.format(self.A[0])
    else:
        Anumber = '{0:e}'.format(self.A[0])
    
    if ck2cti.compatible_quantities(self.parser.output_quantity_units, self.A[1]):
        A = '{0}'.format(Anumber)
    else:
        A = "({0}, '{1}')".format(Anumber, self.A[1])

    if 'k' + self.Ea[1] == self.parser.output_energy_units:
        # If stored in kcal but output is in cal, just convert
        self.Ea[1] = self.parser.output_energy_units
        self.Ea[0] *= 1000.0
    if self.Ea[1] == self.parser.output_energy_units:
        Ea = str(self.Ea[0])
    else:
        Ea = "({0}, '{1}')".format(*self.Ea)
    return '[{0}, {1}, {2}]'.format(A, self.b, Ea)
ck2cti.Arrhenius.rateStr = arrhenius_rateStr
In [39]:
# Another monkey-patch
def pdeparrhenius_to_cti(self, reactantstr, arrow, productstr, indent=0):
    """
    This is actually the method in the dev version of cantera,
    as of 2017-02-20 (7b7aea2) but not yet in the 2.3.0a3 release.
    """
    rxnstring = reactantstr + arrow + productstr
    lines = ['pdep_arrhenius({0!r},'.format(rxnstring)]
    prefix = ' '*(indent+15)
    template = '[({0}, {1!r}), {2}],'
    for pressure, arrhenius in zip(self.pressures[0], self.arrhenius):
        lines.append(prefix + template.format(pressure,
                                              self.pressures[1],
                                              arrhenius.rateStr()[1:-1]))
    lines[-1] = lines[-1][:-1] + ')'
    return '\n'.join(lines)
ck2cti.PDepArrhenius.to_cti = pdeparrhenius_to_cti
In [40]:
def print_comment(r):
    if r.comment.strip():
        for line in r.comment.split('\n'):
            print "# "+line
In [41]:
def reactions_are_duplicate(r1,r2):
    """
    Compare two cantera-style reactions and 
    return True iff they're equivalent (ignoring
    pressure-depndence, and direction)
    """
    if ((Counter(expand_reagent_list(r1.reactants)) == Counter(expand_reagent_list(r2.reactants))) and 
        (Counter(expand_reagent_list(r1.products)) == Counter(expand_reagent_list(r2.products)))  
       ): return True
    if ((Counter(expand_reagent_list(r1.reactants)) == Counter(expand_reagent_list(r2.products))) and 
        (Counter(expand_reagent_list(r1.products)) == Counter(expand_reagent_list(r2.reactants)))
       ): return True
    return False
In [42]:
def find_duplicate(reaction, list_of_reactions=parser.reactions):
    """
    If the reaction has a duplicate already in the list_of_reactions,
    returns that duplicate, else None.
    """
    # no attempt at efficiency here
    for r in list_of_reactions:
        if reactions_are_duplicate(r,reaction):
            return r
    else:
        return None
In [43]:
# convert to cti
rmg_to_cti_reaction_dict = {}
for rmg_reaction, cti_parent in all_roaming_reactions_parents.items():
    cantera_reaction = to_cantera(rmg_reaction, cti_parent)
    rmg_to_cti_reaction_dict[rmg_reaction] = cantera_reaction
print "Converted {} reactions into cantera objects".format(len(rmg_to_cti_reaction_dict))
Converted 142 reactions into cantera objects
In [44]:
# Detect duplicates
mprint("## Duplicates\nthat you should manually remove from the CTI file if not intended.")
roaming_duplicates = OrderedDict()
for rmg_reaction, cti_parent in all_roaming_reactions_parents.items():
    cantera_reaction = rmg_to_cti_reaction_dict[rmg_reaction]
    dup = find_duplicate(cantera_reaction, list_of_reactions=parser.reactions)
    if dup:
        cantera_reaction.comment += '\n  This is a DUPLICATE of original rxn {} {!s}'.format(dup.index, dup)
        dup.comment += '\n  This DUPLICATED by new roaming rxn {!s}'.format(cantera_reaction)
        roaming_duplicates[cantera_reaction] = dup
        display(rmg_reaction)
        cantera_reaction.duplicate = True
        dup.duplicate = True
        print "{!s} is a duplicate of {}:".format(cantera_reaction, dup.index, dup)
        print dup.to_cti()
    rmg_to_cti_reaction_dict[rmg_reaction] = cantera_reaction
    # print cantera_reaction.comment
    # print cantera_reaction.to_cti()
print "\nOf the {} roaming reactions, {} are duplicates of things already there".format(len(all_roaming_reactions_parents),len(roaming_duplicates))

Duplicates

that you should manually remove from the CTI file if not intended.

C2H5OH (+ M) <=> H2O + C2H4 (+ M) is a duplicate of 520:
falloff_reaction('C2H5OH (+ M) <=> C2H4 + H2O (+ M)',
                 kf=[1.320000e+05, 2.52, 60660.0],
                 kf0=[3.090000e+55, -10.92, 62644.0],
                 efficiencies='H2O:5.0',
                 falloff=Troe(A=0.897, T3=10000000000.0, T1=1.0, T2=5000000000.0),
                 options='duplicate')
CH3OCHO <=> CH3OH + CO is a duplicate of 724:
falloff_reaction('CH3OCHO (+ M) <=> CH3OH + CO (+ M)',
                 kf=[1.000000e+14, 0.0, 62500.0],
                 kf0=[6.143000e+60, -12.07, 75400.0],
                 falloff=Troe(A=0.78, T3=8280000000.0, T1=438.9, T2=670000000.0),
                 options='duplicate')
CH3OCHO <=> CH3OH + CO is a duplicate of 724:
falloff_reaction('CH3OCHO (+ M) <=> CH3OH + CO (+ M)',
                 kf=[1.000000e+14, 0.0, 62500.0],
                 kf0=[6.143000e+60, -12.07, 75400.0],
                 falloff=Troe(A=0.78, T3=8280000000.0, T1=438.9, T2=670000000.0),
                 options='duplicate')
CH3OCHO <=> CH3OH + CO is a duplicate of 724:
falloff_reaction('CH3OCHO (+ M) <=> CH3OH + CO (+ M)',
                 kf=[1.000000e+14, 0.0, 62500.0],
                 kf0=[6.143000e+60, -12.07, 75400.0],
                 falloff=Troe(A=0.78, T3=8280000000.0, T1=438.9, T2=670000000.0),
                 options='duplicate')
C6H12-1 <=> C3H6 + C3H6 is a duplicate of 4542:
reaction('C6H12-1 <=> C3H6 + C3H6', [4.000000e+12, 0.0, 58000.0],
         options='duplicate')
HOCHO <=> H2O + CO is a duplicate of 92:
reaction('HOCHO => CO + H2O', [2.450000e+12, 0.0, 60470.0],
         options='duplicate')

Of the 142 roaming reactions, 6 are duplicates of things already there
In [45]:
mprint("## Roaming pathways, from different parents, that end up duplicates.")
new_roaming_reactions = rmg_to_cti_reaction_dict.values()
for i, cantera_reaction in enumerate(new_roaming_reactions):
    dup = find_duplicate(cantera_reaction, list_of_reactions=new_roaming_reactions[i+1:])
    if dup:
        cantera_reaction.comment += '\n  This is a DUPLICATE of another roaming pathway {!s}'.format(dup)
        cantera_reaction.duplicate = True
        dup.comment += '\n  This is a DUPLICATE of another roaming pathway {!s}'.format(dup)
        dup.duplicate = True
        print "{!s} is a duplicate:".format(cantera_reaction)
        print_comment(cantera_reaction)
        print cantera_reaction.to_cti()
        print_comment(dup)
        print dup.to_cti()
        print

Roaming pathways, from different parents, that end up duplicates.

NC5H12 <=> H2 + C5H10-1 is a duplicate:
# ROAMING: from parent reaction 2459 NC5H12 -> C5H11-2 + H
#   This is a DUPLICATE of another roaming pathway NC5H12 <=> H2 + C5H10-1
reaction('NC5H12 <=> H2 + C5H10-1', [3.325000e+18, -0.763, 98800.0],
         options='duplicate')
# ROAMING: from parent reaction 2457 NC5H12 -> C5H11-1 + H
#   This is a DUPLICATE of another roaming pathway NC5H12 <=> H2 + C5H10-1
reaction('NC5H12 <=> H2 + C5H10-1', [1.375000e+17, -0.36, 101200.0],
         options='duplicate')

NC7H16 <=> H2 + C7H14-2 is a duplicate:
# ROAMING: from parent reaction 3587 NC7H16 -> H + C7H15-2
#   This is a DUPLICATE of another roaming pathway NC7H16 <=> H2 + C7H14-2
reaction('NC7H16 <=> H2 + C7H14-2', [1.300000e+88, -21.01, 139500.0],
         options='duplicate')
# ROAMING: from parent reaction 3589 NC7H16 -> H + C7H15-3
#   This is a DUPLICATE of another roaming pathway NC7H16 <=> H2 + C7H14-2
reaction('NC7H16 <=> H2 + C7H14-2', [1.300000e+88, -21.01, 139500.0],
         options='duplicate')

C3H8 <=> H2 + C3H6 is a duplicate:
# ROAMING: from parent reaction 774 C3H8 -> NC3H7 + H
#   This is a DUPLICATE of another roaming pathway C3H8 <=> H2 + C3H6
reaction('C3H8 <=> H2 + C3H6', [3.750000e+17, -0.357, 101200.0],
         options='duplicate')
# ROAMING: from parent reaction 776 C3H8 -> IC3H7 + H
#   This is a DUPLICATE of another roaming pathway C3H8 <=> H2 + C3H6
reaction('C3H8 <=> H2 + C3H6', [2.377000e+18, -0.671, 98680.0],
         options='duplicate')

NC5H12 <=> H2 + C5H10-2 is a duplicate:
# ROAMING: from parent reaction 2461 NC5H12 -> C5H11-3 + H
#   This is a DUPLICATE of another roaming pathway NC5H12 <=> H2 + C5H10-2
reaction('NC5H12 <=> H2 + C5H10-2', [1.602000e+18, -0.758, 98790.0],
         options='duplicate')
# ROAMING: from parent reaction 2459 NC5H12 -> C5H11-2 + H
#   This is a DUPLICATE of another roaming pathway NC5H12 <=> H2 + C5H10-2
reaction('NC5H12 <=> H2 + C5H10-2', [3.325000e+18, -0.763, 98800.0],
         options='duplicate')

C2H5CHO <=> C2H6 + CO is a duplicate:
# ROAMING: from parent reaction 627 C2H5CHO -> C2H5 + HCO
#   This is a DUPLICATE of another roaming pathway C2H5CHO <=> C2H6 + CO
reaction('C2H5CHO <=> C2H6 + CO', [1.496000e+27, -3.205, 87040.0],
         options='duplicate')
# ROAMING: from parent reaction 627 C2H5CHO -> C2H5 + HCO
#   This is a DUPLICATE of another roaming pathway C2H5CHO <=> C2H6 + CO
reaction('C2H5CHO <=> C2H6 + CO', [1.496000e+27, -3.205, 87040.0],
         options='duplicate')

NC6H14 <=> C3H8 + C3H6 is a duplicate:
# ROAMING: from parent reaction 2923 NC6H14 -> NC3H7 + NC3H7
#   This is a DUPLICATE of another roaming pathway NC6H14 <=> C3H8 + C3H6
reaction('NC6H14 <=> C3H8 + C3H6', [2.169000e+24, -2.19, 87840.0],
         options='duplicate')
# ROAMING: from parent reaction 2923 NC6H14 -> NC3H7 + NC3H7
#   This is a DUPLICATE of another roaming pathway NC6H14 <=> C3H8 + C3H6
reaction('NC6H14 <=> C3H8 + C3H6', [2.169000e+24, -2.19, 87840.0],
         options='duplicate')

CH3OCHO <=> CH3OH + CO is a duplicate:
# ROAMING: from parent reaction 725 CH3OCHO -> CH3O + HCO
#   This is a DUPLICATE of original rxn 724 CH3OCHO (+ M) <=> CH3OH + CO (+ M)
#   This is a DUPLICATE of another roaming pathway CH3OCHO <=> CH3OH + CO
reaction('CH3OCHO <=> CH3OH + CO', [5.374000e+16, -0.01, 97090.0],
         options='duplicate')
# ROAMING: from parent reaction 725 CH3OCHO -> CH3O + HCO
#   This is a DUPLICATE of original rxn 724 CH3OCHO (+ M) <=> CH3OH + CO (+ M)
#   This is a DUPLICATE of another roaming pathway CH3OCHO <=> CH3OH + CO
reaction('CH3OCHO <=> CH3OH + CO', [5.374000e+16, -0.01, 97090.0],
         options='duplicate')

NC6H14 <=> H2 + C6H12-2 is a duplicate:
# ROAMING: from parent reaction 2929 NC6H14 -> C6H13-2 + H
#   This is a DUPLICATE of another roaming pathway NC6H14 <=> H2 + C6H12-2
reaction('NC6H14 <=> H2 + C6H12-2', [2.088000e+18, -0.7, 98710.0],
         options='duplicate')
# ROAMING: from parent reaction 2931 NC6H14 -> C6H13-3 + H
#   This is a DUPLICATE of another roaming pathway NC6H14 <=> H2 + C6H12-2
reaction('NC6H14 <=> H2 + C6H12-2', [2.088000e+18, -0.7, 98710.0],
         options='duplicate')

IC4H10 <=> H2 + IC4H8 is a duplicate:
# ROAMING: from parent reaction 1868 IC4H10 -> IC4H9 + H
#   This is a DUPLICATE of another roaming pathway IC4H10 <=> H2 + IC4H8
reaction('IC4H10 <=> H2 + IC4H8', [9.850000e+95, -23.11, 147600.0],
         options='duplicate')
# ROAMING: from parent reaction 1866 IC4H10 -> TC4H9 + H
#   This is a DUPLICATE of another roaming pathway IC4H10 <=> H2 + IC4H8
reaction('IC4H10 <=> H2 + IC4H8', [2.510000e+98, -23.81, 145300.0],
         options='duplicate')

NC7H16 <=> H2 + C7H14-1 is a duplicate:
# ROAMING: from parent reaction 3587 NC7H16 -> H + C7H15-2
#   This is a DUPLICATE of another roaming pathway NC7H16 <=> H2 + C7H14-1
reaction('NC7H16 <=> H2 + C7H14-1', [1.300000e+88, -21.01, 139500.0],
         options='duplicate')
# ROAMING: from parent reaction 3585 NC7H16 -> H + C7H15-1
#   This is a DUPLICATE of another roaming pathway NC7H16 <=> H2 + C7H14-1
reaction('NC7H16 <=> H2 + C7H14-1', [2.680000e+88, -21.17, 142800.0],
         options='duplicate')

NC6H14 <=> H2 + C6H12-1 is a duplicate:
# ROAMING: from parent reaction 2927 NC6H14 -> C6H13-1 + H
#   This is a DUPLICATE of another roaming pathway NC6H14 <=> H2 + C6H12-1
reaction('NC6H14 <=> H2 + C6H12-1', [1.356000e+17, -0.36, 101200.0],
         options='duplicate')
# ROAMING: from parent reaction 2929 NC6H14 -> C6H13-2 + H
#   This is a DUPLICATE of another roaming pathway NC6H14 <=> H2 + C6H12-1
reaction('NC6H14 <=> H2 + C6H12-1', [2.088000e+18, -0.7, 98710.0],
         options='duplicate')

TC3H6OHCHO <=> propan2ol + CO is a duplicate:
# ROAMING: from parent reaction 2395 TC3H6OHCHO -> TC3H6OH + HCO
#   This is a DUPLICATE of another roaming pathway TC3H6OHCHO <=> propan2ol + CO
reaction('TC3H6OHCHO <=> propan2ol + CO', [5.164000e+23, -1.9, 76850.0],
         options='duplicate')
# ROAMING: from parent reaction 2395 TC3H6OHCHO -> TC3H6OH + HCO
#   This is a DUPLICATE of another roaming pathway TC3H6OHCHO <=> propan2ol + CO
reaction('TC3H6OHCHO <=> propan2ol + CO', [5.164000e+23, -1.9, 76850.0],
         options='duplicate')

NC7H16 <=> H2 + C7H14-3 is a duplicate:
# ROAMING: from parent reaction 3591 NC7H16 -> H + C7H15-4
#   This is a DUPLICATE of another roaming pathway NC7H16 <=> H2 + C7H14-3
reaction('NC7H16 <=> H2 + C7H14-3', [6.500000e+87, -21.01, 139500.0],
         options='duplicate')
# ROAMING: from parent reaction 3589 NC7H16 -> H + C7H15-3
#   This is a DUPLICATE of another roaming pathway NC7H16 <=> H2 + C7H14-3
reaction('NC7H16 <=> H2 + C7H14-3', [1.300000e+88, -21.01, 139500.0],
         options='duplicate')

C2H3CHO <=> C2H4 + CO is a duplicate:
# ROAMING: from parent reaction 605 C2H3CHO -> C2H3 + HCO
#   This is a DUPLICATE of another roaming pathway C2H3CHO <=> C2H4 + CO
reaction('C2H3CHO <=> C2H4 + CO', [2.003000e+24, -2.135, 103400.0],
         options='duplicate')
# ROAMING: from parent reaction 605 C2H3CHO -> C2H3 + HCO
#   This is a DUPLICATE of another roaming pathway C2H3CHO <=> C2H4 + CO
reaction('C2H3CHO <=> C2H4 + CO', [2.003000e+24, -2.135, 103400.0],
         options='duplicate')

C3H6 <=> H2 + C3H4-P is a duplicate:
# ROAMING: from parent reaction 872 C3H6 -> C3H5-S + H
#   This is a DUPLICATE of another roaming pathway C3H6 <=> H2 + C3H4-P
reaction('C3H6 <=> H2 + C3H4-P', [7.710000e+69, -16.09, 140000.0],
         options='duplicate')
# ROAMING: from parent reaction 874 C3H6 -> C3H5-T + H
#   This is a DUPLICATE of another roaming pathway C3H6 <=> H2 + C3H4-P
reaction('C3H6 <=> H2 + C3H4-P', [5.620000e+71, -16.58, 139300.0],
         options='duplicate')

C3H6 <=> H2 + C3H4-A is a duplicate:
# ROAMING: from parent reaction 870 C3H6 -> C3H5-A + H
#   This is a DUPLICATE of another roaming pathway C3H6 <=> H2 + C3H4-A
reaction('C3H6 <=> H2 + C3H4-A', [2.010000e+61, -13.26, 118500.0],
         options='duplicate')
# ROAMING: from parent reaction 874 C3H6 -> C3H5-T + H
#   This is a DUPLICATE of another roaming pathway C3H6 <=> H2 + C3H4-A
reaction('C3H6 <=> H2 + C3H4-A', [5.620000e+71, -16.58, 139300.0],
         options='duplicate')

AC3H5CHO <=> C3H6 + CO is a duplicate:
# ROAMING: from parent reaction 3478 AC3H5CHO -> C3H5-A + HCO
#   This is a DUPLICATE of another roaming pathway AC3H5CHO <=> C3H6 + CO
reaction('AC3H5CHO <=> C3H6 + CO', [1.813000e+19, -1.08, 68480.0],
         options='duplicate')
# ROAMING: from parent reaction 3478 AC3H5CHO -> C3H5-A + HCO
#   This is a DUPLICATE of another roaming pathway AC3H5CHO <=> C3H6 + CO
reaction('AC3H5CHO <=> C3H6 + CO', [1.813000e+19, -1.08, 68480.0],
         options='duplicate')

TC3H6OHCHO <=> propan2ol + CO is a duplicate:
# ROAMING: from parent reaction 2395 TC3H6OHCHO -> TC3H6OH + HCO
#   This is a DUPLICATE of another roaming pathway TC3H6OHCHO <=> propan2ol + CO
#   This is a DUPLICATE of another roaming pathway TC3H6OHCHO <=> propan2ol + CO
reaction('TC3H6OHCHO <=> propan2ol + CO', [5.164000e+23, -1.9, 76850.0],
         options='duplicate')
# ROAMING: from parent reaction 2393 TC3H6OHCHO -> TC3H6CHO + OH
#   This is a DUPLICATE of another roaming pathway TC3H6OHCHO <=> propan2ol + CO
reaction('TC3H6OHCHO <=> propan2ol + CO', [9.990000e+20, -1.46, 87480.0],
         options='duplicate')

IC3H7CHO <=> C3H8 + CO is a duplicate:
# ROAMING: from parent reaction 2191 IC3H7CHO -> IC3H7 + HCO
#   This is a DUPLICATE of another roaming pathway IC3H7CHO <=> C3H8 + CO
reaction('IC3H7CHO <=> C3H8 + CO', [1.129000e+17, -0.03, 79760.0],
         options='duplicate')
# ROAMING: from parent reaction 2191 IC3H7CHO -> IC3H7 + HCO
#   This is a DUPLICATE of another roaming pathway IC3H7CHO <=> C3H8 + CO
reaction('IC3H7CHO <=> C3H8 + CO', [1.129000e+17, -0.03, 79760.0],
         options='duplicate')

CH3OCHO <=> CH3OH + CO is a duplicate:
# ROAMING: from parent reaction 725 CH3OCHO -> CH3O + HCO
#   This is a DUPLICATE of original rxn 724 CH3OCHO (+ M) <=> CH3OH + CO (+ M)
#   This is a DUPLICATE of another roaming pathway CH3OCHO <=> CH3OH + CO
#   This is a DUPLICATE of another roaming pathway CH3OCHO <=> CH3OH + CO
reaction('CH3OCHO <=> CH3OH + CO', [5.374000e+16, -0.01, 97090.0],
         options='duplicate')
# ROAMING: from parent reaction 727 CH3OCHO -> CH3 + OCHO
#   This is a DUPLICATE of original rxn 724 CH3OCHO (+ M) <=> CH3OH + CO (+ M)
#   This is a DUPLICATE of another roaming pathway CH3OCHO <=> CH3OH + CO
reaction('CH3OCHO <=> CH3OH + CO', [3.214000e+17, -0.53, 79970.0],
         options='duplicate')

C4H10 (+ M) <=> C2H6 + C2H4 (+ M) is a duplicate:
# ROAMING: from parent reaction 1247 C4H10 (+ M) <=> C2H5 + C2H5 (+ M)
#   This is a DUPLICATE of another roaming pathway C4H10 (+ M) <=> C2H6 + C2H4 (+ M)
falloff_reaction('C4H10 (+ M) <=> C2H6 + C2H4 (+ M)',
                 kf=[2.720000e+15, 0.0, 75610.0],
                 kf0=[4.720000e+18, 0.0, 49576.0],
                 falloff=Troe(A=0.72, T3=1500.0, T1=1e-10, T2=10000000000.0),
                 options='duplicate')
# ROAMING: from parent reaction 1247 C4H10 (+ M) <=> C2H5 + C2H5 (+ M)
#   This is a DUPLICATE of another roaming pathway C4H10 (+ M) <=> C2H6 + C2H4 (+ M)
falloff_reaction('C4H10 (+ M) <=> C2H6 + C2H4 (+ M)',
                 kf=[2.720000e+15, 0.0, 75610.0],
                 kf0=[4.720000e+18, 0.0, 49576.0],
                 falloff=Troe(A=0.72, T3=1500.0, T1=1e-10, T2=10000000000.0),
                 options='duplicate')

C4H10 <=> H2 + C4H8-1 is a duplicate:
# ROAMING: from parent reaction 1249 C4H10 -> PC4H9 + H
#   This is a DUPLICATE of another roaming pathway C4H10 <=> H2 + C4H8-1
reaction('C4H10 <=> H2 + C4H8-1', [1.344000e+17, -0.356, 101200.0],
         options='duplicate')
# ROAMING: from parent reaction 1251 C4H10 -> SC4H9 + H
#   This is a DUPLICATE of another roaming pathway C4H10 <=> H2 + C4H8-1
reaction('C4H10 <=> H2 + C4H8-1', [1.975000e+18, -0.694, 98720.0],
         options='duplicate')

IC3H7CHO <=> C3H8 + CO is a duplicate:
# ROAMING: from parent reaction 2191 IC3H7CHO -> IC3H7 + HCO
#   This is a DUPLICATE of another roaming pathway IC3H7CHO <=> C3H8 + CO
#   This is a DUPLICATE of another roaming pathway IC3H7CHO <=> C3H8 + CO
reaction('IC3H7CHO <=> C3H8 + CO', [1.129000e+17, -0.03, 79760.0],
         options='duplicate')
# ROAMING: from parent reaction 2189 IC3H7CHO -> TC3H6CHO + H
#   This is a DUPLICATE of another roaming pathway IC3H7CHO <=> C3H8 + CO
reaction('IC3H7CHO <=> C3H8 + CO', [2.304000e+18, -0.91, 92000.0],
         options='duplicate')

C4H6 <=> C2H4 + C2H2 is a duplicate:
# ROAMING: from parent reaction 1491 C4H6 -> C2H3 + C2H3
#   This is a DUPLICATE of another roaming pathway C4H6 <=> C2H4 + C2H2
reaction('C4H6 <=> C2H4 + C2H2', [4.027000e+19, -1.0, 98150.0],
         options='duplicate')
# ROAMING: from parent reaction 1491 C4H6 -> C2H3 + C2H3
#   This is a DUPLICATE of another roaming pathway C4H6 <=> C2H4 + C2H2
reaction('C4H6 <=> C2H4 + C2H2', [4.027000e+19, -1.0, 98150.0],
         options='duplicate')

In [46]:
for index, cti_reaction in enumerate(parser.reactions):
    roaming = all_roaming_reactions_by_parent[cti_reaction]
    if roaming:
        cti_reaction.comment += "\nThe following reaction has generated these roaming pathways:"
        for r in roaming:
            cti_reaction.comment +="\n  {0!s}".format(r)
        cti_reaction.kinetics.number_of_roaming_reactions = -1*len(roaming)
        
        print_comment(cti_reaction)
        print cti_reaction.to_cti()
        
        is_arrhenius = isinstance(cti_reaction.kinetics, ck2cti.Arrhenius)

        for rmg_reaction in roaming:
            roaming_reaction = rmg_to_cti_reaction_dict[rmg_reaction]
            roaming_reaction.kinetics.number_of_roaming_reactions = len(roaming)
            print_comment(roaming_reaction)
            print roaming_reaction.to_cti()
            
            parser.reactions.append(roaming_reaction)
# 
# The following reaction has generated these roaming pathways:
#   HO2CHO <=> H2O + CO2
#   HO2CHO <=> H2O2 + CO
reaction('HO2CHO => OCHO + OH', [(1-ALPHA)*5.010000e+14, 0.0, 40150.0])
# ROAMING: from parent reaction 69 HO2CHO -> OCHO + OH
reaction('HO2CHO <=> H2O + CO2', [(ALPHA/2.)*5.010000e+14, 0.0, 40150.0])
# ROAMING: from parent reaction 69 HO2CHO -> OCHO + OH
reaction('HO2CHO <=> H2O2 + CO', [(ALPHA/2.)*5.010000e+14, 0.0, 40150.0])
# 
# The following reaction has generated these roaming pathways:
#   HOCHO <=> H2O + CO
reaction('HOCHO => HCO + OH', [(1-ALPHA)*3.471000e+22, -1.542, 110700.0])
# ROAMING: from parent reaction 96 HOCHO -> HCO + OH
#   This is a DUPLICATE of original rxn 92 HOCHO -> CO + H2O
reaction('HOCHO <=> H2O + CO', [(ALPHA/1.)*3.471000e+22, -1.542, 110700.0],
         options='duplicate')
# 
# The following reaction has generated these roaming pathways:
#   HOCH2O2H <=> H2O + HOCHO
reaction('HOCH2O2H => HOCH2O + OH', [(1-ALPHA)*1.023000e+21, -1.92, 42490.0])
# ROAMING: from parent reaction 153 HOCH2O2H -> HOCH2O + OH
reaction('HOCH2O2H <=> H2O + HOCHO', [(ALPHA/1.)*1.023000e+21, -1.92, 42490.0])
# REV/ 1.025E+11 0.779 -7.520E+02 /
# Troe Fall-off reaction
# 
# The following reaction has generated these roaming pathways:
#   CH3OH <=> H2 + CH2O
falloff_reaction('CH3OH (+ M) <=> CH2OH + H (+ M)',
                 kf=[(1-ALPHA)*2.690000e+16, -0.08, 98940.0],
                 kf0=[(1-ALPHA)*2.340000e+40, -6.33, 103100.0],
                 falloff=Troe(A=0.773, T3=693.0, T1=5333.0, T2=10000000000.0))
# ROAMING: from parent reaction 156 CH3OH (+ M) <=> CH2OH + H (+ M)
falloff_reaction('CH3OH (+ M) <=> H2 + CH2O (+ M)',
                 kf=[(ALPHA/1.)*2.690000e+16, -0.08, 98940.0],
                 kf0=[(ALPHA/1.)*2.340000e+40, -6.33, 103100.0],
                 falloff=Troe(A=0.773, T3=693.0, T1=5333.0, T2=10000000000.0))
# 
# The following reaction has generated these roaming pathways:
#   CH3O2H <=> H2O + CH2O
reaction('CH3O2H => CH3O + OH', [(1-ALPHA)*6.310000e+14, 0.0, 42300.0])
# ROAMING: from parent reaction 227 CH3O2H -> CH3O + OH
reaction('CH3O2H <=> H2O + CH2O', [(ALPHA/1.)*6.310000e+14, 0.0, 42300.0])
# 
# The following reaction has generated these roaming pathways:
#   C2H5O2H <=> H2O + CH3CHO
reaction('C2H5O2H => C2H5O + OH', [(1-ALPHA)*6.310000e+14, 0.0, 42300.0])
# ROAMING: from parent reaction 332 C2H5O2H -> C2H5O + OH
reaction('C2H5O2H <=> H2O + CH3CHO', [(ALPHA/1.)*6.310000e+14, 0.0, 42300.0])
# 
# The following reaction has generated these roaming pathways:
#   CH3CHO <=> CH4 + CO
reaction('CH3CHO => CH3 + HCO', [(1-ALPHA)*7.687000e+20, -1.342, 86950.0])
# ROAMING: from parent reaction 380 CH3CHO -> CH3 + HCO
reaction('CH3CHO <=> CH4 + CO', [(ALPHA/1.)*7.687000e+20, -1.342, 86950.0])
# 
# The following reaction has generated these roaming pathways:
#   C2H5OH <=> CH4 + CH2O
falloff_reaction('C2H5OH (+ M) <=> CH2OH + CH3 (+ M)',
                 kf=[(1-ALPHA)*2.000000e+23, -1.68, 96400.0],
                 kf0=[(1-ALPHA)*3.110000e+85, -18.84, 113100.0],
                 efficiencies='H2:2.0 H2O:5.0 CO2:3.0 CO:2.0',
                 falloff=Troe(A=0.5, T3=550.0, T1=825.0, T2=6100.0))
# ROAMING: from parent reaction 518 C2H5OH (+ M) <=> CH2OH + CH3 (+ M)
falloff_reaction('C2H5OH (+ M) <=> CH4 + CH2O (+ M)',
                 kf=[(ALPHA/1.)*2.000000e+23, -1.68, 96400.0],
                 kf0=[(ALPHA/1.)*3.110000e+85, -18.84, 113100.0],
                 efficiencies='H2:2.0 H2O:5.0 CO2:3.0 CO:2.0',
                 falloff=Troe(A=0.5, T3=550.0, T1=825.0, T2=6100.0))
# REV/ 8.383E+14 -0.218 7.018E+03 /
# Troe Fall-off reaction
# 
# The following reaction has generated these roaming pathways:
#   C2H5OH <=> H2O + C2H4
falloff_reaction('C2H5OH (+ M) <=> C2H5 + OH (+ M)',
                 kf=[(1-ALPHA)*2.400000e+23, -1.62, 99540.0],
                 kf0=[(1-ALPHA)*5.110000e+85, -18.8, 118770.0],
                 efficiencies='H2:2.0 H2O:5.0 CO2:3.0 CO:2.0',
                 falloff=Troe(A=0.5, T3=650.0, T1=800.0, T2=1e+15))
# ROAMING: from parent reaction 519 C2H5OH (+ M) <=> C2H5 + OH (+ M)
#   This is a DUPLICATE of original rxn 520 C2H5OH (+ M) <=> C2H4 + H2O (+ M)
falloff_reaction('C2H5OH (+ M) <=> H2O + C2H4 (+ M)',
                 kf=[(ALPHA/1.)*2.400000e+23, -1.62, 99540.0],
                 kf0=[(ALPHA/1.)*5.110000e+85, -18.8, 118770.0],
                 efficiencies='H2:2.0 H2O:5.0 CO2:3.0 CO:2.0',
                 falloff=Troe(A=0.5, T3=650.0, T1=800.0, T2=1e+15),
                 options='duplicate')
# 
# The following reaction has generated these roaming pathways:
#   CH3COCH3 <=> CH4 + CH2CO
falloff_reaction('CH3COCH3 (+ M) <=> CH3CO + CH3 (+ M)',
                 kf=[(1-ALPHA)*7.108000e+21, -1.57, 84680.0],
                 kf0=[(1-ALPHA)*7.013000e+89, -20.38, 107150.0],
                 falloff=Troe(A=0.863, T3=10000000000.0, T1=416.4, T2=3290000000.0))
# ROAMING: from parent reaction 575 CH3COCH3 (+ M) <=> CH3CO + CH3 (+ M)
falloff_reaction('CH3COCH3 (+ M) <=> CH4 + CH2CO (+ M)',
                 kf=[(ALPHA/1.)*7.108000e+21, -1.57, 84680.0],
                 kf0=[(ALPHA/1.)*7.013000e+89, -20.38, 107150.0],
                 falloff=Troe(A=0.863, T3=10000000000.0, T1=416.4, T2=3290000000.0))
# 
# The following reaction has generated these roaming pathways:
#   CH3COCH2O2H <=> H2O + oxopropanal
reaction('CH3COCH2O2H => CH3COCH2O + OH', [(1-ALPHA)*1.000000e+16, 0.0, 43000.0])
# ROAMING: from parent reaction 601 CH3COCH2O2H -> CH3COCH2O + OH
reaction('CH3COCH2O2H <=> H2O + oxopropanal', [(ALPHA/1.)*1.000000e+16, 0.0, 43000.0])
# 
# The following reaction has generated these roaming pathways:
#   C2H3CHO <=> C2H4 + CO
#   C2H3CHO <=> CH2O + C2H2
#   C2H3CHO <=> C2H4 + CO
reaction('C2H3CHO => C2H3 + HCO', [(1-ALPHA)*2.003000e+24, -2.135, 103400.0])
# ROAMING: from parent reaction 605 C2H3CHO -> C2H3 + HCO
#   This is a DUPLICATE of another roaming pathway C2H3CHO <=> C2H4 + CO
reaction('C2H3CHO <=> C2H4 + CO', [(ALPHA/3.)*2.003000e+24, -2.135, 103400.0],
         options='duplicate')
# ROAMING: from parent reaction 605 C2H3CHO -> C2H3 + HCO
reaction('C2H3CHO <=> CH2O + C2H2', [(ALPHA/3.)*2.003000e+24, -2.135, 103400.0])
# ROAMING: from parent reaction 605 C2H3CHO -> C2H3 + HCO
#   This is a DUPLICATE of another roaming pathway C2H3CHO <=> C2H4 + CO
reaction('C2H3CHO <=> C2H4 + CO', [(ALPHA/3.)*2.003000e+24, -2.135, 103400.0],
         options='duplicate')
# 
# The following reaction has generated these roaming pathways:
#   C2H5CHO <=> C2H6 + CO
#   C2H5CHO <=> CH2O + C2H4
#   C2H5CHO <=> C2H6 + CO
reaction('C2H5CHO => C2H5 + HCO', [(1-ALPHA)*1.496000e+27, -3.205, 87040.0])
# ROAMING: from parent reaction 627 C2H5CHO -> C2H5 + HCO
#   This is a DUPLICATE of another roaming pathway C2H5CHO <=> C2H6 + CO
reaction('C2H5CHO <=> C2H6 + CO', [(ALPHA/3.)*1.496000e+27, -3.205, 87040.0],
         options='duplicate')
# ROAMING: from parent reaction 627 C2H5CHO -> C2H5 + HCO
reaction('C2H5CHO <=> CH2O + C2H4', [(ALPHA/3.)*1.496000e+27, -3.205, 87040.0])
# ROAMING: from parent reaction 627 C2H5CHO -> C2H5 + HCO
#   This is a DUPLICATE of another roaming pathway C2H5CHO <=> C2H6 + CO
reaction('C2H5CHO <=> C2H6 + CO', [(ALPHA/3.)*1.496000e+27, -3.205, 87040.0],
         options='duplicate')
# 
# The following reaction has generated these roaming pathways:
#   CH3OCH3 <=> CH4 + CH2O
falloff_reaction('CH3OCH3 (+ M) <=> CH3 + CH3O (+ M)',
                 kf=[(1-ALPHA)*7.250000e+21, -0.94, 80250.0],
                 kf0=[(1-ALPHA)*3.500000e+60, -11.56, 101000.0],
                 falloff=Troe(A=0.183, T3=1.3, T1=13000.0, T2=6710000000.0))
# ROAMING: from parent reaction 657 CH3OCH3 (+ M) <=> CH3 + CH3O (+ M)
falloff_reaction('CH3OCH3 (+ M) <=> CH4 + CH2O (+ M)',
                 kf=[(ALPHA/1.)*7.250000e+21, -0.94, 80250.0],
                 kf0=[(ALPHA/1.)*3.500000e+60, -11.56, 101000.0],
                 falloff=Troe(A=0.183, T3=1.3, T1=13000.0, T2=6710000000.0))
# 
# The following reaction has generated these roaming pathways:
#   CH3OCH2O2H <=> H2O + CH3OCHO
reaction('CH3OCH2O2H => CH3OCH2O + OH', [(1-ALPHA)*2.106000e+22, -2.124, 43830.0])
# ROAMING: from parent reaction 695 CH3OCH2O2H -> CH3OCH2O + OH
reaction('CH3OCH2O2H <=> H2O + CH3OCHO', [(ALPHA/1.)*2.106000e+22, -2.124, 43830.0])
# 
# The following reaction has generated these roaming pathways:
#   HO2CH2OCHO <=> H2O + formicanhydride
#   HO2CH2OCHO <=> HOCH2O2H + CO
reaction('HO2CH2OCHO => OCH2OCHO + OH', [(1-ALPHA)*2.000000e+16, 0.0, 40500.0])
# ROAMING: from parent reaction 710 HO2CH2OCHO -> OCH2OCHO + OH
reaction('HO2CH2OCHO <=> H2O + formicanhydride', [(ALPHA/2.)*2.000000e+16, 0.0, 40500.0])
# ROAMING: from parent reaction 710 HO2CH2OCHO -> OCH2OCHO + OH
reaction('HO2CH2OCHO <=> HOCH2O2H + CO', [(ALPHA/2.)*2.000000e+16, 0.0, 40500.0])
# REV/ 1.321E+03 2.525 4.968E+04 /
# Troe Fall-off reaction
# 
# The following reaction has generated these roaming pathways:
#   CH3OCHO <=> CH2O + CH2O
#   CH3OCHO <=> CH3OH + CO
#   CH3OCHO <=> CH3OH + CO
reaction('CH3OCHO => CH3O + HCO', [(1-ALPHA)*5.374000e+16, -0.01, 97090.0])
# ROAMING: from parent reaction 725 CH3OCHO -> CH3O + HCO
reaction('CH3OCHO <=> CH2O + CH2O', [(ALPHA/3.)*5.374000e+16, -0.01, 97090.0])
# ROAMING: from parent reaction 725 CH3OCHO -> CH3O + HCO
#   This is a DUPLICATE of original rxn 724 CH3OCHO (+ M) <=> CH3OH + CO (+ M)
#   This is a DUPLICATE of another roaming pathway CH3OCHO <=> CH3OH + CO
#   This is a DUPLICATE of another roaming pathway CH3OCHO <=> CH3OH + CO
reaction('CH3OCHO <=> CH3OH + CO', [(ALPHA/3.)*5.374000e+16, -0.01, 97090.0],
         options='duplicate')
# ROAMING: from parent reaction 725 CH3OCHO -> CH3O + HCO
#   This is a DUPLICATE of original rxn 724 CH3OCHO (+ M) <=> CH3OH + CO (+ M)
#   This is a DUPLICATE of another roaming pathway CH3OCHO <=> CH3OH + CO
reaction('CH3OCHO <=> CH3OH + CO', [(ALPHA/3.)*5.374000e+16, -0.01, 97090.0],
         options='duplicate')
# 
# The following reaction has generated these roaming pathways:
#   CH3OCHO <=> CH4 + CO2
#   CH3OCHO <=> CH3OH + CO
reaction('CH3OCHO => CH3 + OCHO', [(1-ALPHA)*3.214000e+17, -0.53, 79970.0])
# ROAMING: from parent reaction 727 CH3OCHO -> CH3 + OCHO
reaction('CH3OCHO <=> CH4 + CO2', [(ALPHA/2.)*3.214000e+17, -0.53, 79970.0])
# ROAMING: from parent reaction 727 CH3OCHO -> CH3 + OCHO
#   This is a DUPLICATE of original rxn 724 CH3OCHO (+ M) <=> CH3OH + CO (+ M)
#   This is a DUPLICATE of another roaming pathway CH3OCHO <=> CH3OH + CO
reaction('CH3OCHO <=> CH3OH + CO', [(ALPHA/2.)*3.214000e+17, -0.53, 79970.0],
         options='duplicate')
# 
# The following reaction has generated these roaming pathways:
#   C3H8 <=> CH4 + C2H4
falloff_reaction('C3H8 (+ M) <=> CH3 + C2H5 (+ M)',
                 kf=[(1-ALPHA)*1.290000e+37, -5.84, 97380.0],
                 kf0=[(1-ALPHA)*5.640000e+74, -15.74, 98714.0],
                 efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0 HE:0.7',
                 falloff=Troe(A=0.31, T3=50.0, T1=3000.0, T2=9000.0))
# ROAMING: from parent reaction 773 C3H8 (+ M) <=> CH3 + C2H5 (+ M)
falloff_reaction('C3H8 (+ M) <=> CH4 + C2H4 (+ M)',
                 kf=[(ALPHA/1.)*1.290000e+37, -5.84, 97380.0],
                 kf0=[(ALPHA/1.)*5.640000e+74, -15.74, 98714.0],
                 efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0 HE:0.7',
                 falloff=Troe(A=0.31, T3=50.0, T1=3000.0, T2=9000.0))
# REV/ 1.179E+27 -3.993 7.323E+03 /
# Troe Fall-off reaction
# 
# The following reaction has generated these roaming pathways:
#   C3H8 <=> H2 + C3H6
reaction('C3H8 => NC3H7 + H', [(1-ALPHA)*3.750000e+17, -0.357, 101200.0])
# ROAMING: from parent reaction 774 C3H8 -> NC3H7 + H
#   This is a DUPLICATE of another roaming pathway C3H8 <=> H2 + C3H6
reaction('C3H8 <=> H2 + C3H6', [(ALPHA/1.)*3.750000e+17, -0.357, 101200.0],
         options='duplicate')
# 
# The following reaction has generated these roaming pathways:
#   C3H8 <=> H2 + C3H6
reaction('C3H8 => IC3H7 + H', [(1-ALPHA)*2.377000e+18, -0.671, 98680.0])
# ROAMING: from parent reaction 776 C3H8 -> IC3H7 + H
#   This is a DUPLICATE of another roaming pathway C3H8 <=> H2 + C3H6
reaction('C3H8 <=> H2 + C3H6', [(ALPHA/1.)*2.377000e+18, -0.671, 98680.0],
         options='duplicate')
# 
# The following reaction has generated these roaming pathways:
#   C3H6 <=> CH4 + C2H2
reaction('C3H6 => C2H3 + CH3', [(1-ALPHA)*2.730000e+62, -13.28, 123200.0])
# ROAMING: from parent reaction 868 C3H6 -> C2H3 + CH3
reaction('C3H6 <=> CH4 + C2H2', [(ALPHA/1.)*2.730000e+62, -13.28, 123200.0])
# 
# The following reaction has generated these roaming pathways:
#   C3H6 <=> H2 + C3H4-A
reaction('C3H6 => C3H5-A + H', [(1-ALPHA)*2.010000e+61, -13.26, 118500.0])
# ROAMING: from parent reaction 870 C3H6 -> C3H5-A + H
#   This is a DUPLICATE of another roaming pathway C3H6 <=> H2 + C3H4-A
reaction('C3H6 <=> H2 + C3H4-A', [(ALPHA/1.)*2.010000e+61, -13.26, 118500.0],
         options='duplicate')
# 
# The following reaction has generated these roaming pathways:
#   C3H6 <=> H2 + C3H4-P
reaction('C3H6 => C3H5-S + H', [(1-ALPHA)*7.710000e+69, -16.09, 140000.0])
# ROAMING: from parent reaction 872 C3H6 -> C3H5-S + H
#   This is a DUPLICATE of another roaming pathway C3H6 <=> H2 + C3H4-P
reaction('C3H6 <=> H2 + C3H4-P', [(ALPHA/1.)*7.710000e+69, -16.09, 140000.0],
         options='duplicate')
# 
# The following reaction has generated these roaming pathways:
#   C3H6 <=> H2 + C3H4-A
#   C3H6 <=> H2 + C3H4-P
reaction('C3H6 => C3H5-T + H', [(1-ALPHA)*5.620000e+71, -16.58, 139300.0])
# ROAMING: from parent reaction 874 C3H6 -> C3H5-T + H
#   This is a DUPLICATE of another roaming pathway C3H6 <=> H2 + C3H4-A
reaction('C3H6 <=> H2 + C3H4-A', [(ALPHA/2.)*5.620000e+71, -16.58, 139300.0],
         options='duplicate')
# ROAMING: from parent reaction 874 C3H6 -> C3H5-T + H
#   This is a DUPLICATE of another roaming pathway C3H6 <=> H2 + C3H4-P
reaction('C3H6 <=> H2 + C3H4-P', [(ALPHA/2.)*5.620000e+71, -16.58, 139300.0],
         options='duplicate')
# 
# The following reaction has generated these roaming pathways:
#   NC3H7O2H <=> H2O + C2H5CHO
reaction('NC3H7O2H => NC3H7O + OH', [(1-ALPHA)*1.500000e+16, 0.0, 42500.0])
# ROAMING: from parent reaction 1154 NC3H7O2H -> NC3H7O + OH
reaction('NC3H7O2H <=> H2O + C2H5CHO', [(ALPHA/1.)*1.500000e+16, 0.0, 42500.0])
# 
# The following reaction has generated these roaming pathways:
#   IC3H7O2H <=> H2O + CH3COCH3
reaction('IC3H7O2H => IC3H7O + OH', [(1-ALPHA)*9.450000e+15, 0.0, 42600.0])
# ROAMING: from parent reaction 1156 IC3H7O2H -> IC3H7O + OH
reaction('IC3H7O2H <=> H2O + CH3COCH3', [(ALPHA/1.)*9.450000e+15, 0.0, 42600.0])
# 
# The following reaction has generated these roaming pathways:
#   AC3H5OOH <=> H2O + C2H3CHO
reaction('AC3H5OOH => C3H5O + OH', [(1-ALPHA)*3.880000e+19, -1.46, 45370.0])
# ROAMING: from parent reaction 1217 AC3H5OOH -> C3H5O + OH
reaction('AC3H5OOH <=> H2O + C2H3CHO', [(ALPHA/1.)*3.880000e+19, -1.46, 45370.0])
# 
# The following reaction has generated these roaming pathways:
#   C2H3OOH <=> H2O + CH2CO
reaction('C2H3OOH => CH2CHO + OH', [(1-ALPHA)*8.400000e+14, 0.0, 43000.0])
# ROAMING: from parent reaction 1225 C2H3OOH -> CH2CHO + OH
reaction('C2H3OOH <=> H2O + CH2CO', [(ALPHA/1.)*8.400000e+14, 0.0, 43000.0])
# 
# The following reaction has generated these roaming pathways:
#   C4H10 <=> C2H6 + C2H4
#   C4H10 <=> C2H6 + C2H4
falloff_reaction('C4H10 (+ M) <=> C2H5 + C2H5 (+ M)',
                 kf=[(1-ALPHA)*2.720000e+15, 0.0, 75610.0],
                 kf0=[(1-ALPHA)*4.720000e+18, 0.0, 49576.0],
                 falloff=Troe(A=0.72, T3=1500.0, T1=1e-10, T2=10000000000.0))
# ROAMING: from parent reaction 1247 C4H10 (+ M) <=> C2H5 + C2H5 (+ M)
#   This is a DUPLICATE of another roaming pathway C4H10 (+ M) <=> C2H6 + C2H4 (+ M)
falloff_reaction('C4H10 (+ M) <=> C2H6 + C2H4 (+ M)',
                 kf=[(ALPHA/2.)*2.720000e+15, 0.0, 75610.0],
                 kf0=[(ALPHA/2.)*4.720000e+18, 0.0, 49576.0],
                 falloff=Troe(A=0.72, T3=1500.0, T1=1e-10, T2=10000000000.0),
                 options='duplicate')
# ROAMING: from parent reaction 1247 C4H10 (+ M) <=> C2H5 + C2H5 (+ M)
#   This is a DUPLICATE of another roaming pathway C4H10 (+ M) <=> C2H6 + C2H4 (+ M)
falloff_reaction('C4H10 (+ M) <=> C2H6 + C2H4 (+ M)',
                 kf=[(ALPHA/2.)*2.720000e+15, 0.0, 75610.0],
                 kf0=[(ALPHA/2.)*4.720000e+18, 0.0, 49576.0],
                 falloff=Troe(A=0.72, T3=1500.0, T1=1e-10, T2=10000000000.0),
                 options='duplicate')
# REV/ 4.954E+03 2.253 -1.347E+04 /
# Troe Fall-off reaction
# 
# The following reaction has generated these roaming pathways:
#   C4H10 <=> CH4 + C3H6
falloff_reaction('C4H10 (+ M) <=> NC3H7 + CH3 (+ M)',
                 kf=[(1-ALPHA)*4.280000e+14, 0.0, 69900.0],
                 kf0=[(1-ALPHA)*5.340000e+17, 0.0, 42959.0],
                 falloff=Troe(A=0.72, T3=1500.0, T1=1e-10, T2=10000000000.0))
# ROAMING: from parent reaction 1248 C4H10 (+ M) <=> NC3H7 + CH3 (+ M)
falloff_reaction('C4H10 (+ M) <=> CH4 + C3H6 (+ M)',
                 kf=[(ALPHA/1.)*4.280000e+14, 0.0, 69900.0],
                 kf0=[(ALPHA/1.)*5.340000e+17, 0.0, 42959.0],
                 falloff=Troe(A=0.72, T3=1500.0, T1=1e-10, T2=10000000000.0))
# REV/ 4.763E+04 1.791 -2.005E+04 /
# Troe Fall-off reaction
# 
# The following reaction has generated these roaming pathways:
#   C4H10 <=> H2 + C4H8-1
reaction('C4H10 => PC4H9 + H', [(1-ALPHA)*1.344000e+17, -0.356, 101200.0])
# ROAMING: from parent reaction 1249 C4H10 -> PC4H9 + H
#   This is a DUPLICATE of another roaming pathway C4H10 <=> H2 + C4H8-1
reaction('C4H10 <=> H2 + C4H8-1', [(ALPHA/1.)*1.344000e+17, -0.356, 101200.0],
         options='duplicate')
# 
# The following reaction has generated these roaming pathways:
#   C4H10 <=> H2 + C4H8-2
#   C4H10 <=> H2 + C4H8-1
reaction('C4H10 => SC4H9 + H', [(1-ALPHA)*1.975000e+18, -0.694, 98720.0])
# ROAMING: from parent reaction 1251 C4H10 -> SC4H9 + H
reaction('C4H10 <=> H2 + C4H8-2', [(ALPHA/2.)*1.975000e+18, -0.694, 98720.0])
# ROAMING: from parent reaction 1251 C4H10 -> SC4H9 + H
#   This is a DUPLICATE of another roaming pathway C4H10 <=> H2 + C4H8-1
reaction('C4H10 <=> H2 + C4H8-1', [(ALPHA/2.)*1.975000e+18, -0.694, 98720.0],
         options='duplicate')
# 
# The following reaction has generated these roaming pathways:
#   C4H8-1 <=> CH4 + C3H4-A
reaction('C4H8-1 => C3H5-A + CH3', [(1-ALPHA)*5.081000e+19, -1.256, 76510.0])
# ROAMING: from parent reaction 1355 C4H8-1 -> C3H5-A + CH3
reaction('C4H8-1 <=> CH4 + C3H4-A', [(ALPHA/1.)*5.081000e+19, -1.256, 76510.0])
# 
# The following reaction has generated these roaming pathways:
#   C4H8-1 <=> C2H6 + C2H2
#   C4H8-1 <=> C2H4 + C2H4
reaction('C4H8-1 => C2H3 + C2H5', [(1-ALPHA)*2.882000e+23, -1.99, 101600.0])
# ROAMING: from parent reaction 1357 C4H8-1 -> C2H3 + C2H5
reaction('C4H8-1 <=> C2H6 + C2H2', [(ALPHA/2.)*2.882000e+23, -1.99, 101600.0])
# ROAMING: from parent reaction 1357 C4H8-1 -> C2H3 + C2H5
reaction('C4H8-1 <=> C2H4 + C2H4', [(ALPHA/2.)*2.882000e+23, -1.99, 101600.0])
# 
# The following reaction has generated these roaming pathways:
#   C4H8-1 <=> H2 + C4H6
#   C4H8-1 <=> H2 + C4H612
reaction('C4H8-1 => H + C4H71-3', [(1-ALPHA)*3.724000e+14, -0.111, 85200.0])
# ROAMING: from parent reaction 1359 C4H8-1 -> H + C4H71-3
reaction('C4H8-1 <=> H2 + C4H6', [(ALPHA/2.)*3.724000e+14, -0.111, 85200.0])
# ROAMING: from parent reaction 1359 C4H8-1 -> H + C4H71-3
reaction('C4H8-1 <=> H2 + C4H612', [(ALPHA/2.)*3.724000e+14, -0.111, 85200.0])
# 
# The following reaction has generated these roaming pathways:
#   C4H8-2 <=> H2 + C4H612
reaction('C4H8-2 => H + C4H71-3', [(1-ALPHA)*2.337000e+14, 0.143, 87890.0])
# ROAMING: from parent reaction 1412 C4H8-2 -> H + C4H71-3
reaction('C4H8-2 <=> H2 + C4H612', [(ALPHA/1.)*2.337000e+14, 0.143, 87890.0])
# 
# The following reaction has generated these roaming pathways:
#   C4H6 <=> C2H4 + C2H2
#   C4H6 <=> C2H4 + C2H2
reaction('C4H6 => C2H3 + C2H3', [(1-ALPHA)*4.027000e+19, -1.0, 98150.0])
# ROAMING: from parent reaction 1491 C4H6 -> C2H3 + C2H3
#   This is a DUPLICATE of another roaming pathway C4H6 <=> C2H4 + C2H2
reaction('C4H6 <=> C2H4 + C2H2', [(ALPHA/2.)*4.027000e+19, -1.0, 98150.0],
         options='duplicate')
# ROAMING: from parent reaction 1491 C4H6 -> C2H3 + C2H3
#   This is a DUPLICATE of another roaming pathway C4H6 <=> C2H4 + C2H2
reaction('C4H6 <=> C2H4 + C2H2', [(ALPHA/2.)*4.027000e+19, -1.0, 98150.0],
         options='duplicate')
# 
# The following reaction has generated these roaming pathways:
#   PC4H9O2H <=> H2O + NC3H7CHO
reaction('PC4H9O2H => PC4H9O + OH', [(1-ALPHA)*1.500000e+16, 0.0, 42500.0])
# ROAMING: from parent reaction 1644 PC4H9O2H -> PC4H9O + OH
reaction('PC4H9O2H <=> H2O + NC3H7CHO', [(ALPHA/1.)*1.500000e+16, 0.0, 42500.0])
# 
# The following reaction has generated these roaming pathways:
#   SC4H9O2H <=> H2O + C2H5COCH3
reaction('SC4H9O2H => SC4H9O + OH', [(1-ALPHA)*9.450000e+15, 0.0, 41600.0])
# ROAMING: from parent reaction 1646 SC4H9O2H -> SC4H9O + OH
reaction('SC4H9O2H <=> H2O + C2H5COCH3', [(ALPHA/1.)*9.450000e+15, 0.0, 41600.0])
# 
# The following reaction has generated these roaming pathways:
#   IC4H10 <=> CH4 + C3H6
falloff_reaction('IC4H10 (+ M) <=> CH3 + IC3H7 (+ M)',
                 kf=[(1-ALPHA)*4.830000e+16, 0.0, 79900.0],
                 kf0=[(1-ALPHA)*2.410000e+19, 0.0, 52576.0],
                 falloff=Troe(A=0.25, T3=750.0, T1=1e-10, T2=10000000000.0))
# ROAMING: from parent reaction 1865 IC4H10 (+ M) <=> CH3 + IC3H7 (+ M)
falloff_reaction('IC4H10 (+ M) <=> CH4 + C3H6 (+ M)',
                 kf=[(ALPHA/1.)*4.830000e+16, 0.0, 79900.0],
                 kf0=[(ALPHA/1.)*2.410000e+19, 0.0, 52576.0],
                 falloff=Troe(A=0.25, T3=750.0, T1=1e-10, T2=10000000000.0))
# REV/ 5.747E+04 2.230 -9.643E+03 /
# Troe Fall-off reaction
# 
# The following reaction has generated these roaming pathways:
#   IC4H10 <=> H2 + IC4H8
reaction('IC4H10 => TC4H9 + H', [(1-ALPHA)*2.510000e+98, -23.81, 145300.0])
# ROAMING: from parent reaction 1866 IC4H10 -> TC4H9 + H
#   This is a DUPLICATE of another roaming pathway IC4H10 <=> H2 + IC4H8
reaction('IC4H10 <=> H2 + IC4H8', [(ALPHA/1.)*2.510000e+98, -23.81, 145300.0],
         options='duplicate')
# 
# The following reaction has generated these roaming pathways:
#   IC4H10 <=> H2 + IC4H8
reaction('IC4H10 => IC4H9 + H', [(1-ALPHA)*9.850000e+95, -23.11, 147600.0])
# ROAMING: from parent reaction 1868 IC4H10 -> IC4H9 + H
#   This is a DUPLICATE of another roaming pathway IC4H10 <=> H2 + IC4H8
reaction('IC4H10 <=> H2 + IC4H8', [(ALPHA/1.)*9.850000e+95, -23.11, 147600.0],
         options='duplicate')
# 
# The following reaction has generated these roaming pathways:
#   IC4H9O2H <=> H2O + IC3H7CHO
reaction('IC4H9O2H => IC4H9O + OH', [(1-ALPHA)*1.500000e+16, 0.0, 42500.0])
# ROAMING: from parent reaction 2151 IC4H9O2H -> IC4H9O + OH
reaction('IC4H9O2H <=> H2O + IC3H7CHO', [(ALPHA/1.)*1.500000e+16, 0.0, 42500.0])
# 
# The following reaction has generated these roaming pathways:
#   IC3H7CHO <=> H2 + IC3H5CHO
#   IC3H7CHO <=> H2 + IC3H6CO
#   IC3H7CHO <=> C3H8 + CO
reaction('IC3H7CHO => TC3H6CHO + H', [(1-ALPHA)*2.304000e+18, -0.91, 92000.0])
# ROAMING: from parent reaction 2189 IC3H7CHO -> TC3H6CHO + H
reaction('IC3H7CHO <=> H2 + IC3H5CHO', [(ALPHA/3.)*2.304000e+18, -0.91, 92000.0])
# ROAMING: from parent reaction 2189 IC3H7CHO -> TC3H6CHO + H
reaction('IC3H7CHO <=> H2 + IC3H6CO', [(ALPHA/3.)*2.304000e+18, -0.91, 92000.0])
# ROAMING: from parent reaction 2189 IC3H7CHO -> TC3H6CHO + H
#   This is a DUPLICATE of another roaming pathway IC3H7CHO <=> C3H8 + CO
reaction('IC3H7CHO <=> C3H8 + CO', [(ALPHA/3.)*2.304000e+18, -0.91, 92000.0],
         options='duplicate')
# 
# The following reaction has generated these roaming pathways:
#   IC3H7CHO <=> C3H8 + CO
#   IC3H7CHO <=> CH2O + C3H6
#   IC3H7CHO <=> C3H8 + CO
reaction('IC3H7CHO => IC3H7 + HCO', [(1-ALPHA)*1.129000e+17, -0.03, 79760.0])
# ROAMING: from parent reaction 2191 IC3H7CHO -> IC3H7 + HCO
#   This is a DUPLICATE of another roaming pathway IC3H7CHO <=> C3H8 + CO
reaction('IC3H7CHO <=> C3H8 + CO', [(ALPHA/3.)*1.129000e+17, -0.03, 79760.0],
         options='duplicate')
# ROAMING: from parent reaction 2191 IC3H7CHO -> IC3H7 + HCO
reaction('IC3H7CHO <=> CH2O + C3H6', [(ALPHA/3.)*1.129000e+17, -0.03, 79760.0])
# ROAMING: from parent reaction 2191 IC3H7CHO -> IC3H7 + HCO
#   This is a DUPLICATE of another roaming pathway IC3H7CHO <=> C3H8 + CO
#   This is a DUPLICATE of another roaming pathway IC3H7CHO <=> C3H8 + CO
reaction('IC3H7CHO <=> C3H8 + CO', [(ALPHA/3.)*1.129000e+17, -0.03, 79760.0],
         options='duplicate')
# 
# The following reaction has generated these roaming pathways:
#   IC4H8 <=> CH4 + C3H4-A
#   IC4H8 <=> CH4 + C3H4-P
reaction('IC4H8 => C3H5-T + CH3', [(1-ALPHA)*1.920000e+66, -14.22, 128100.0])
# ROAMING: from parent reaction 2272 IC4H8 -> C3H5-T + CH3
reaction('IC4H8 <=> CH4 + C3H4-A', [(ALPHA/2.)*1.920000e+66, -14.22, 128100.0])
# ROAMING: from parent reaction 2272 IC4H8 -> C3H5-T + CH3
reaction('IC4H8 <=> CH4 + C3H4-P', [(ALPHA/2.)*1.920000e+66, -14.22, 128100.0])
# 
# The following reaction has generated these roaming pathways:
#   IC4H7OOH <=> H2O + IC3H5CHO
reaction('IC4H7OOH => IC4H7O + OH', [(1-ALPHA)*6.400000e+15, 0.0, 45550.0])
# ROAMING: from parent reaction 2375 IC4H7OOH -> IC4H7O + OH
reaction('IC4H7OOH <=> H2O + IC3H5CHO', [(ALPHA/1.)*6.400000e+15, 0.0, 45550.0])
# 
# The following reaction has generated these roaming pathways:
#   IC4H7OH <=> H2 + IC3H5CHO
reaction('IC4H7OH => IC4H7O + H', [(1-ALPHA)*5.969000e+16, -0.56, 105900.0])
# ROAMING: from parent reaction 2377 IC4H7OH -> IC4H7O + H
reaction('IC4H7OH <=> H2 + IC3H5CHO', [(ALPHA/1.)*5.969000e+16, -0.56, 105900.0])
# 
# The following reaction has generated these roaming pathways:
#   TC3H6OHCHO <=> H2O + IC3H5CHO
#   TC3H6OHCHO <=> H2O + IC3H6CO
#   TC3H6OHCHO <=> propan2ol + CO
reaction('TC3H6OHCHO => TC3H6CHO + OH', [(1-ALPHA)*9.990000e+20, -1.46, 87480.0])
# ROAMING: from parent reaction 2393 TC3H6OHCHO -> TC3H6CHO + OH
reaction('TC3H6OHCHO <=> H2O + IC3H5CHO', [(ALPHA/3.)*9.990000e+20, -1.46, 87480.0])
# ROAMING: from parent reaction 2393 TC3H6OHCHO -> TC3H6CHO + OH
reaction('TC3H6OHCHO <=> H2O + IC3H6CO', [(ALPHA/3.)*9.990000e+20, -1.46, 87480.0])
# ROAMING: from parent reaction 2393 TC3H6OHCHO -> TC3H6CHO + OH
#   This is a DUPLICATE of another roaming pathway TC3H6OHCHO <=> propan2ol + CO
reaction('TC3H6OHCHO <=> propan2ol + CO', [(ALPHA/3.)*9.990000e+20, -1.46, 87480.0],
         options='duplicate')
# 
# The following reaction has generated these roaming pathways:
#   TC3H6OHCHO <=> propan2ol + CO
#   TC3H6OHCHO <=> CH2O + IC3H5OH
#   TC3H6OHCHO <=> CH2O + CH3COCH3
#   TC3H6OHCHO <=> propan2ol + CO
reaction('TC3H6OHCHO => TC3H6OH + HCO', [(1-ALPHA)*5.164000e+23, -1.9, 76850.0])
# ROAMING: from parent reaction 2395 TC3H6OHCHO -> TC3H6OH + HCO
#   This is a DUPLICATE of another roaming pathway TC3H6OHCHO <=> propan2ol + CO
reaction('TC3H6OHCHO <=> propan2ol + CO', [(ALPHA/4.)*5.164000e+23, -1.9, 76850.0],
         options='duplicate')
# ROAMING: from parent reaction 2395 TC3H6OHCHO -> TC3H6OH + HCO
reaction('TC3H6OHCHO <=> CH2O + IC3H5OH', [(ALPHA/4.)*5.164000e+23, -1.9, 76850.0])
# ROAMING: from parent reaction 2395 TC3H6OHCHO -> TC3H6OH + HCO
reaction('TC3H6OHCHO <=> CH2O + CH3COCH3', [(ALPHA/4.)*5.164000e+23, -1.9, 76850.0])
# ROAMING: from parent reaction 2395 TC3H6OHCHO -> TC3H6OH + HCO
#   This is a DUPLICATE of another roaming pathway TC3H6OHCHO <=> propan2ol + CO
#   This is a DUPLICATE of another roaming pathway TC3H6OHCHO <=> propan2ol + CO
reaction('TC3H6OHCHO <=> propan2ol + CO', [(ALPHA/4.)*5.164000e+23, -1.9, 76850.0],
         options='duplicate')
# 
# The following reaction has generated these roaming pathways:
#   IC3H5OH <=> H2O + C3H4-A
#   IC3H5OH <=> H2O + C3H4-P
reaction('IC3H5OH => C3H5-T + OH', [(1-ALPHA)*7.369000e+19, -0.94, 109100.0])
# ROAMING: from parent reaction 2401 IC3H5OH -> C3H5-T + OH
reaction('IC3H5OH <=> H2O + C3H4-A', [(ALPHA/2.)*7.369000e+19, -0.94, 109100.0])
# ROAMING: from parent reaction 2401 IC3H5OH -> C3H5-T + OH
reaction('IC3H5OH <=> H2O + C3H4-P', [(ALPHA/2.)*7.369000e+19, -0.94, 109100.0])
# 
# The following reaction has generated these roaming pathways:
#   IC4H7OH <=> CH4 + propadienol
#   IC4H7OH <=> CH4 + prop2yn1ol
reaction('IC4H7OH => CH2CCH2OH + CH3', [(1-ALPHA)*1.247000e+20, -0.98, 98570.0])
# ROAMING: from parent reaction 2448 IC4H7OH -> CH2CCH2OH + CH3
reaction('IC4H7OH <=> CH4 + propadienol', [(ALPHA/2.)*1.247000e+20, -0.98, 98570.0])
# ROAMING: from parent reaction 2448 IC4H7OH -> CH2CCH2OH + CH3
reaction('IC4H7OH <=> CH4 + prop2yn1ol', [(ALPHA/2.)*1.247000e+20, -0.98, 98570.0])
# 
# The following reaction has generated these roaming pathways:
#   C3H5OH <=> H2 + propadienol
#   C3H5OH <=> H2 + prop2yn1ol
reaction('C3H5OH => CH2CCH2OH + H', [(1-ALPHA)*2.835000e+19, -1.05, 111100.0])
# ROAMING: from parent reaction 2450 C3H5OH -> CH2CCH2OH + H
reaction('C3H5OH <=> H2 + propadienol', [(ALPHA/2.)*2.835000e+19, -1.05, 111100.0])
# ROAMING: from parent reaction 2450 C3H5OH -> CH2CCH2OH + H
reaction('C3H5OH <=> H2 + prop2yn1ol', [(ALPHA/2.)*2.835000e+19, -1.05, 111100.0])
# 
# The following reaction has generated these roaming pathways:
#   NC5H12 <=> H2 + C5H10-1
reaction('NC5H12 => C5H11-1 + H', [(1-ALPHA)*1.375000e+17, -0.36, 101200.0])
# ROAMING: from parent reaction 2457 NC5H12 -> C5H11-1 + H
#   This is a DUPLICATE of another roaming pathway NC5H12 <=> H2 + C5H10-1
reaction('NC5H12 <=> H2 + C5H10-1', [(ALPHA/1.)*1.375000e+17, -0.36, 101200.0],
         options='duplicate')
# 
# The following reaction has generated these roaming pathways:
#   NC5H12 <=> H2 + C5H10-2
#   NC5H12 <=> H2 + C5H10-1
reaction('NC5H12 => C5H11-2 + H', [(1-ALPHA)*3.325000e+18, -0.763, 98800.0])
# ROAMING: from parent reaction 2459 NC5H12 -> C5H11-2 + H
#   This is a DUPLICATE of another roaming pathway NC5H12 <=> H2 + C5H10-2
reaction('NC5H12 <=> H2 + C5H10-2', [(ALPHA/2.)*3.325000e+18, -0.763, 98800.0],
         options='duplicate')
# ROAMING: from parent reaction 2459 NC5H12 -> C5H11-2 + H
#   This is a DUPLICATE of another roaming pathway NC5H12 <=> H2 + C5H10-1
reaction('NC5H12 <=> H2 + C5H10-1', [(ALPHA/2.)*3.325000e+18, -0.763, 98800.0],
         options='duplicate')
# 
# The following reaction has generated these roaming pathways:
#   NC5H12 <=> H2 + C5H10-2
reaction('NC5H12 => C5H11-3 + H', [(1-ALPHA)*1.602000e+18, -0.758, 98790.0])
# ROAMING: from parent reaction 2461 NC5H12 -> C5H11-3 + H
#   This is a DUPLICATE of another roaming pathway NC5H12 <=> H2 + C5H10-2
reaction('NC5H12 <=> H2 + C5H10-2', [(ALPHA/1.)*1.602000e+18, -0.758, 98790.0],
         options='duplicate')
# 
# The following reaction has generated these roaming pathways:
#   NC5H12 <=> CH4 + C4H8-1
reaction('NC5H12 => CH3 + PC4H9', [(1-ALPHA)*6.101000e+22, -1.862, 89430.0])
# ROAMING: from parent reaction 2463 NC5H12 -> CH3 + PC4H9
reaction('NC5H12 <=> CH4 + C4H8-1', [(ALPHA/1.)*6.101000e+22, -1.862, 89430.0])
# 
# The following reaction has generated these roaming pathways:
#   NC5H12 <=> C3H8 + C2H4
#   NC5H12 <=> C2H6 + C3H6
reaction('NC5H12 => NC3H7 + C2H5', [(1-ALPHA)*3.082000e+24, -2.269, 88440.0])
# ROAMING: from parent reaction 2465 NC5H12 -> NC3H7 + C2H5
reaction('NC5H12 <=> C3H8 + C2H4', [(ALPHA/2.)*3.082000e+24, -2.269, 88440.0])
# ROAMING: from parent reaction 2465 NC5H12 -> NC3H7 + C2H5
reaction('NC5H12 <=> C2H6 + C3H6', [(ALPHA/2.)*3.082000e+24, -2.269, 88440.0])
# 
# The following reaction has generated these roaming pathways:
#   C5H10-1 <=> C2H6 + C3H4-A
#   C5H10-1 <=> C3H6 + C2H4
reaction('C5H10-1 => C2H5 + C3H5-A', [(1-ALPHA)*9.864000e+21, -2.086, 75060.0])
# ROAMING: from parent reaction 2555 C5H10-1 -> C2H5 + C3H5-A
reaction('C5H10-1 <=> C2H6 + C3H4-A', [(ALPHA/2.)*9.864000e+21, -2.086, 75060.0])
# ROAMING: from parent reaction 2555 C5H10-1 -> C2H5 + C3H5-A
reaction('C5H10-1 <=> C3H6 + C2H4', [(ALPHA/2.)*9.864000e+21, -2.086, 75060.0])
# 
# The following reaction has generated these roaming pathways:
#   C5H10-2 <=> CH4 + C4H612
reaction('C5H10-2 => CH3 + C4H71-3', [(1-ALPHA)*6.486000e+19, -1.367, 76320.0])
# ROAMING: from parent reaction 2691 C5H10-2 -> CH3 + C4H71-3
reaction('C5H10-2 <=> CH4 + C4H612', [(ALPHA/1.)*6.486000e+19, -1.367, 76320.0])
# 
# The following reaction has generated these roaming pathways:
#   C5H11O2H-1 <=> H2O + NC4H9CHO
reaction('C5H11O2H-1 => C5H11O-1 + OH', [(1-ALPHA)*1.500000e+16, 0.0, 42500.0])
# ROAMING: from parent reaction 2770 C5H11O2H-1 -> C5H11O-1 + OH
reaction('C5H11O2H-1 <=> H2O + NC4H9CHO', [(ALPHA/1.)*1.500000e+16, 0.0, 42500.0])
# 
# The following reaction has generated these roaming pathways:
#   C5H11O2H-2 <=> H2O + NC3H7COCH3
reaction('C5H11O2H-2 => C5H11O-2 + OH', [(1-ALPHA)*9.450000e+15, 0.0, 41600.0])
# ROAMING: from parent reaction 2772 C5H11O2H-2 -> C5H11O-2 + OH
reaction('C5H11O2H-2 <=> H2O + NC3H7COCH3', [(ALPHA/1.)*9.450000e+15, 0.0, 41600.0])
# 
# The following reaction has generated these roaming pathways:
#   C5H11O2H-3 <=> H2O + C2H5COC2H5
reaction('C5H11O2H-3 => C5H11O-3 + OH', [(1-ALPHA)*9.450000e+15, 0.0, 41600.0])
# ROAMING: from parent reaction 2774 C5H11O2H-3 -> C5H11O-3 + OH
reaction('C5H11O2H-3 <=> H2O + C2H5COC2H5', [(ALPHA/1.)*9.450000e+15, 0.0, 41600.0])
# 
# The following reaction has generated these roaming pathways:
#   NC6H14 <=> CH4 + C5H10-1
reaction('NC6H14 => C5H11-1 + CH3', [(1-ALPHA)*1.608000e+22, -1.61, 89350.0])
# ROAMING: from parent reaction 2921 NC6H14 -> C5H11-1 + CH3
reaction('NC6H14 <=> CH4 + C5H10-1', [(ALPHA/1.)*1.608000e+22, -1.61, 89350.0])
# 
# The following reaction has generated these roaming pathways:
#   NC6H14 <=> C3H8 + C3H6
#   NC6H14 <=> C3H8 + C3H6
reaction('NC6H14 => NC3H7 + NC3H7', [(1-ALPHA)*2.169000e+24, -2.19, 87840.0])
# ROAMING: from parent reaction 2923 NC6H14 -> NC3H7 + NC3H7
#   This is a DUPLICATE of another roaming pathway NC6H14 <=> C3H8 + C3H6
reaction('NC6H14 <=> C3H8 + C3H6', [(ALPHA/2.)*2.169000e+24, -2.19, 87840.0],
         options='duplicate')
# ROAMING: from parent reaction 2923 NC6H14 -> NC3H7 + NC3H7
#   This is a DUPLICATE of another roaming pathway NC6H14 <=> C3H8 + C3H6
reaction('NC6H14 <=> C3H8 + C3H6', [(ALPHA/2.)*2.169000e+24, -2.19, 87840.0],
         options='duplicate')
# 
# The following reaction has generated these roaming pathways:
#   NC6H14 <=> C4H10 + C2H4
#   NC6H14 <=> C2H6 + C4H8-1
reaction('NC6H14 => PC4H9 + C2H5', [(1-ALPHA)*1.617000e+24, -2.21, 88580.0])
# ROAMING: from parent reaction 2925 NC6H14 -> PC4H9 + C2H5
reaction('NC6H14 <=> C4H10 + C2H4', [(ALPHA/2.)*1.617000e+24, -2.21, 88580.0])
# ROAMING: from parent reaction 2925 NC6H14 -> PC4H9 + C2H5
reaction('NC6H14 <=> C2H6 + C4H8-1', [(ALPHA/2.)*1.617000e+24, -2.21, 88580.0])
# 
# The following reaction has generated these roaming pathways:
#   NC6H14 <=> H2 + C6H12-1
reaction('NC6H14 => C6H13-1 + H', [(1-ALPHA)*1.356000e+17, -0.36, 101200.0])
# ROAMING: from parent reaction 2927 NC6H14 -> C6H13-1 + H
#   This is a DUPLICATE of another roaming pathway NC6H14 <=> H2 + C6H12-1
reaction('NC6H14 <=> H2 + C6H12-1', [(ALPHA/1.)*1.356000e+17, -0.36, 101200.0],
         options='duplicate')
# 
# The following reaction has generated these roaming pathways:
#   NC6H14 <=> H2 + C6H12-2
#   NC6H14 <=> H2 + C6H12-1
reaction('NC6H14 => C6H13-2 + H', [(1-ALPHA)*2.088000e+18, -0.7, 98710.0])
# ROAMING: from parent reaction 2929 NC6H14 -> C6H13-2 + H
#   This is a DUPLICATE of another roaming pathway NC6H14 <=> H2 + C6H12-2
reaction('NC6H14 <=> H2 + C6H12-2', [(ALPHA/2.)*2.088000e+18, -0.7, 98710.0],
         options='duplicate')
# ROAMING: from parent reaction 2929 NC6H14 -> C6H13-2 + H
#   This is a DUPLICATE of another roaming pathway NC6H14 <=> H2 + C6H12-1
reaction('NC6H14 <=> H2 + C6H12-1', [(ALPHA/2.)*2.088000e+18, -0.7, 98710.0],
         options='duplicate')
# 
# The following reaction has generated these roaming pathways:
#   NC6H14 <=> H2 + C6H12-3
#   NC6H14 <=> H2 + C6H12-2
reaction('NC6H14 => C6H13-3 + H', [(1-ALPHA)*2.088000e+18, -0.7, 98710.0])
# ROAMING: from parent reaction 2931 NC6H14 -> C6H13-3 + H
reaction('NC6H14 <=> H2 + C6H12-3', [(ALPHA/2.)*2.088000e+18, -0.7, 98710.0])
# ROAMING: from parent reaction 2931 NC6H14 -> C6H13-3 + H
#   This is a DUPLICATE of another roaming pathway NC6H14 <=> H2 + C6H12-2
reaction('NC6H14 <=> H2 + C6H12-2', [(ALPHA/2.)*2.088000e+18, -0.7, 98710.0],
         options='duplicate')
# 
# The following reaction has generated these roaming pathways:
#   C6H12-1 <=> C3H8 + C3H4-A
#   C6H12-1 <=> C3H6 + C3H6
reaction('C6H12-1 => NC3H7 + C3H5-A', [(1-ALPHA)*1.000000e+16, 0.0, 71000.0])
# ROAMING: from parent reaction 3067 C6H12-1 -> NC3H7 + C3H5-A
reaction('C6H12-1 <=> C3H8 + C3H4-A', [(ALPHA/2.)*1.000000e+16, 0.0, 71000.0])
# ROAMING: from parent reaction 3067 C6H12-1 -> NC3H7 + C3H5-A
#   This is a DUPLICATE of original rxn 4542 C6H12-1 <=> C3H6 + C3H6
reaction('C6H12-1 <=> C3H6 + C3H6', [(ALPHA/2.)*1.000000e+16, 0.0, 71000.0],
         options='duplicate')
# 
# The following reaction has generated these roaming pathways:
#   C6H12-2 <=> C2H6 + C4H612
#   C6H12-2 <=> C4H8-2 + C2H4
reaction('C6H12-2 => C2H5 + C4H71-3', [(1-ALPHA)*1.000000e+16, 0.0, 71000.0])
# ROAMING: from parent reaction 3069 C6H12-2 -> C2H5 + C4H71-3
reaction('C6H12-2 <=> C2H6 + C4H612', [(ALPHA/2.)*1.000000e+16, 0.0, 71000.0])
# ROAMING: from parent reaction 3069 C6H12-2 -> C2H5 + C4H71-3
reaction('C6H12-2 <=> C4H8-2 + C2H4', [(ALPHA/2.)*1.000000e+16, 0.0, 71000.0])
# 
# The following reaction has generated these roaming pathways:
#   C6H12-3 <=> CH4 + penta12diene
reaction('C6H12-3 => CH3 + C5H91-3', [(1-ALPHA)*1.000000e+16, 0.0, 71000.0])
# ROAMING: from parent reaction 3071 C6H12-3 -> CH3 + C5H91-3
reaction('C6H12-3 <=> CH4 + penta12diene', [(ALPHA/1.)*1.000000e+16, 0.0, 71000.0])
# 
# The following reaction has generated these roaming pathways:
#   C6H13O2H-1 <=> H2O + NC5H11CHO
reaction('C6H13O2H-1 => C6H13O-1 + OH', [(1-ALPHA)*1.000000e+16, 0.0, 39000.0])
# ROAMING: from parent reaction 3297 C6H13O2H-1 -> C6H13O-1 + OH
reaction('C6H13O2H-1 <=> H2O + NC5H11CHO', [(ALPHA/1.)*1.000000e+16, 0.0, 39000.0])
# 
# The following reaction has generated these roaming pathways:
#   C6H13O2H-2 <=> H2O + NC4H9COCH3
reaction('C6H13O2H-2 => C6H13O-2 + OH', [(1-ALPHA)*1.000000e+16, 0.0, 39000.0])
# ROAMING: from parent reaction 3299 C6H13O2H-2 -> C6H13O-2 + OH
reaction('C6H13O2H-2 <=> H2O + NC4H9COCH3', [(ALPHA/1.)*1.000000e+16, 0.0, 39000.0])
# 
# The following reaction has generated these roaming pathways:
#   C6H13O2H-3 <=> H2O + NC3H7COC2H5
reaction('C6H13O2H-3 => C6H13O-3 + OH', [(1-ALPHA)*1.000000e+16, 0.0, 39000.0])
# ROAMING: from parent reaction 3301 C6H13O2H-3 -> C6H13O-3 + OH
reaction('C6H13O2H-3 <=> H2O + NC3H7COC2H5', [(ALPHA/1.)*1.000000e+16, 0.0, 39000.0])
# 
# The following reaction has generated these roaming pathways:
#   AC3H5CHO <=> C3H6 + CO
#   AC3H5CHO <=> CH2O + C3H4-A
#   AC3H5CHO <=> C3H6 + CO
reaction('AC3H5CHO => C3H5-A + HCO', [(1-ALPHA)*1.813000e+19, -1.08, 68480.0])
# ROAMING: from parent reaction 3478 AC3H5CHO -> C3H5-A + HCO
#   This is a DUPLICATE of another roaming pathway AC3H5CHO <=> C3H6 + CO
reaction('AC3H5CHO <=> C3H6 + CO', [(ALPHA/3.)*1.813000e+19, -1.08, 68480.0],
         options='duplicate')
# ROAMING: from parent reaction 3478 AC3H5CHO -> C3H5-A + HCO
reaction('AC3H5CHO <=> CH2O + C3H4-A', [(ALPHA/3.)*1.813000e+19, -1.08, 68480.0])
# ROAMING: from parent reaction 3478 AC3H5CHO -> C3H5-A + HCO
#   This is a DUPLICATE of another roaming pathway AC3H5CHO <=> C3H6 + CO
reaction('AC3H5CHO <=> C3H6 + CO', [(ALPHA/3.)*1.813000e+19, -1.08, 68480.0],
         options='duplicate')
# 
# The following reaction has generated these roaming pathways:
#   NC7H16 <=> H2 + C7H14-1
reaction('NC7H16 => H + C7H15-1', [(1-ALPHA)*2.680000e+88, -21.17, 142800.0])
# ROAMING: from parent reaction 3585 NC7H16 -> H + C7H15-1
#   This is a DUPLICATE of another roaming pathway NC7H16 <=> H2 + C7H14-1
reaction('NC7H16 <=> H2 + C7H14-1', [(ALPHA/1.)*2.680000e+88, -21.17, 142800.0],
         options='duplicate')
# 
# The following reaction has generated these roaming pathways:
#   NC7H16 <=> H2 + C7H14-2
#   NC7H16 <=> H2 + C7H14-1
reaction('NC7H16 => H + C7H15-2', [(1-ALPHA)*1.300000e+88, -21.01, 139500.0])
# ROAMING: from parent reaction 3587 NC7H16 -> H + C7H15-2
#   This is a DUPLICATE of another roaming pathway NC7H16 <=> H2 + C7H14-2
reaction('NC7H16 <=> H2 + C7H14-2', [(ALPHA/2.)*1.300000e+88, -21.01, 139500.0],
         options='duplicate')
# ROAMING: from parent reaction 3587 NC7H16 -> H + C7H15-2
#   This is a DUPLICATE of another roaming pathway NC7H16 <=> H2 + C7H14-1
reaction('NC7H16 <=> H2 + C7H14-1', [(ALPHA/2.)*1.300000e+88, -21.01, 139500.0],
         options='duplicate')
# 
# The following reaction has generated these roaming pathways:
#   NC7H16 <=> H2 + C7H14-3
#   NC7H16 <=> H2 + C7H14-2
reaction('NC7H16 => H + C7H15-3', [(1-ALPHA)*1.300000e+88, -21.01, 139500.0])
# ROAMING: from parent reaction 3589 NC7H16 -> H + C7H15-3
#   This is a DUPLICATE of another roaming pathway NC7H16 <=> H2 + C7H14-3
reaction('NC7H16 <=> H2 + C7H14-3', [(ALPHA/2.)*1.300000e+88, -21.01, 139500.0],
         options='duplicate')
# ROAMING: from parent reaction 3589 NC7H16 -> H + C7H15-3
#   This is a DUPLICATE of another roaming pathway NC7H16 <=> H2 + C7H14-2
reaction('NC7H16 <=> H2 + C7H14-2', [(ALPHA/2.)*1.300000e+88, -21.01, 139500.0],
         options='duplicate')
# 
# The following reaction has generated these roaming pathways:
#   NC7H16 <=> H2 + C7H14-3
reaction('NC7H16 => H + C7H15-4', [(1-ALPHA)*6.500000e+87, -21.01, 139500.0])
# ROAMING: from parent reaction 3591 NC7H16 -> H + C7H15-4
#   This is a DUPLICATE of another roaming pathway NC7H16 <=> H2 + C7H14-3
reaction('NC7H16 <=> H2 + C7H14-3', [(ALPHA/1.)*6.500000e+87, -21.01, 139500.0],
         options='duplicate')
# 
# The following reaction has generated these roaming pathways:
#   NC7H16 <=> CH4 + C6H12-1
falloff_reaction('NC7H16 (+ M) <=> C6H13-1 + CH3 (+ M)',
                 kf=[(1-ALPHA)*4.325000e+24, -2.12, 89900.0],
                 kf0=[(1-ALPHA)*4.963000e+42, -7.78, 42800.0],
                 falloff=Troe(A=0.892, T3=10000000000.0, T1=2.228, T2=1798000000.0))
# ROAMING: from parent reaction 3593 NC7H16 (+ M) <=> C6H13-1 + CH3 (+ M)
falloff_reaction('NC7H16 (+ M) <=> CH4 + C6H12-1 (+ M)',
                 kf=[(ALPHA/1.)*4.325000e+24, -2.12, 89900.0],
                 kf0=[(ALPHA/1.)*4.963000e+42, -7.78, 42800.0],
                 falloff=Troe(A=0.892, T3=10000000000.0, T1=2.228, T2=1798000000.0))
# REV/ 4.630E+14 -0.32 5.000E+00 /
# Troe Fall-off reaction
# 
# The following reaction has generated these roaming pathways:
#   NC7H16 <=> NC5H12 + C2H4
#   NC7H16 <=> C2H6 + C5H10-1
falloff_reaction('NC7H16 (+ M) <=> C5H11-1 + C2H5 (+ M)',
                 kf=[(1-ALPHA)*6.818000e+26, -2.7, 88910.0],
                 kf0=[(1-ALPHA)*3.753000e+48, -9.46, 41310.0],
                 falloff=Troe(A=0.09, T3=3.6556, T1=10000000000.0, T2=9330000000.0))
# ROAMING: from parent reaction 3594 NC7H16 (+ M) <=> C5H11-1 + C2H5 (+ M)
falloff_reaction('NC7H16 (+ M) <=> NC5H12 + C2H4 (+ M)',
                 kf=[(ALPHA/2.)*6.818000e+26, -2.7, 88910.0],
                 kf0=[(ALPHA/2.)*3.753000e+48, -9.46, 41310.0],
                 falloff=Troe(A=0.09, T3=3.6556, T1=10000000000.0, T2=9330000000.0))
# ROAMING: from parent reaction 3594 NC7H16 (+ M) <=> C5H11-1 + C2H5 (+ M)
falloff_reaction('NC7H16 (+ M) <=> C2H6 + C5H10-1 (+ M)',
                 kf=[(ALPHA/2.)*6.818000e+26, -2.7, 88910.0],
                 kf0=[(ALPHA/2.)*3.753000e+48, -9.46, 41310.0],
                 falloff=Troe(A=0.09, T3=3.6556, T1=10000000000.0, T2=9330000000.0))
# REV/ 3.260E+15 -0.68 0.000E+00 /
# Troe Fall-off reaction
# 
# The following reaction has generated these roaming pathways:
#   NC7H16 <=> C3H8 + C4H8-1
#   NC7H16 <=> C4H10 + C3H6
falloff_reaction('NC7H16 (+ M) <=> PC4H9 + NC3H7 (+ M)',
                 kf=[(1-ALPHA)*1.362000e+26, -2.53, 88760.0],
                 kf0=[(1-ALPHA)*6.509000e+48, -9.57, 41290.0],
                 falloff=Troe(A=0.911, T3=10000000000.0, T1=22.382, T2=5000000000.0))
# ROAMING: from parent reaction 3595 NC7H16 (+ M) <=> PC4H9 + NC3H7 (+ M)
falloff_reaction('NC7H16 (+ M) <=> C3H8 + C4H8-1 (+ M)',
                 kf=[(ALPHA/2.)*1.362000e+26, -2.53, 88760.0],
                 kf0=[(ALPHA/2.)*6.509000e+48, -9.57, 41290.0],
                 falloff=Troe(A=0.911, T3=10000000000.0, T1=22.382, T2=5000000000.0))
# ROAMING: from parent reaction 3595 NC7H16 (+ M) <=> PC4H9 + NC3H7 (+ M)
falloff_reaction('NC7H16 (+ M) <=> C4H10 + C3H6 (+ M)',
                 kf=[(ALPHA/2.)*1.362000e+26, -2.53, 88760.0],
                 kf0=[(ALPHA/2.)*6.509000e+48, -9.57, 41290.0],
                 falloff=Troe(A=0.911, T3=10000000000.0, T1=22.382, T2=5000000000.0))
# 
# The following reaction has generated these roaming pathways:
#   C7H14-1 <=> C4H10 + C3H4-A
#   C7H14-1 <=> C3H6 + C4H8-1
reaction('C7H14-1 => PC4H9 + C3H5-A', [(1-ALPHA)*3.170000e+21, -1.62, 75330.0])
# ROAMING: from parent reaction 4012 C7H14-1 -> PC4H9 + C3H5-A
reaction('C7H14-1 <=> C4H10 + C3H4-A', [(ALPHA/2.)*3.170000e+21, -1.62, 75330.0])
# ROAMING: from parent reaction 4012 C7H14-1 -> PC4H9 + C3H5-A
reaction('C7H14-1 <=> C3H6 + C4H8-1', [(ALPHA/2.)*3.170000e+21, -1.62, 75330.0])
# HENRY HCT
# 
# The following reaction has generated these roaming pathways:
#   C7H14-2 <=> C3H8 + C4H612
#   C7H14-2 <=> C4H8-2 + C3H6
reaction('C7H14-2 => C4H71-3 + NC3H7', [(1-ALPHA)*3.735000e+21, -1.74, 75710.0])
# ROAMING: from parent reaction 4014 C7H14-2 -> C4H71-3 + NC3H7
reaction('C7H14-2 <=> C3H8 + C4H612', [(ALPHA/2.)*3.735000e+21, -1.74, 75710.0])
# ROAMING: from parent reaction 4014 C7H14-2 -> C4H71-3 + NC3H7
reaction('C7H14-2 <=> C4H8-2 + C3H6', [(ALPHA/2.)*3.735000e+21, -1.74, 75710.0])
# 
# The following reaction has generated these roaming pathways:
#   C7H14-3 <=> C2H6 + penta12diene
#   C7H14-3 <=> C5H10-2 + C2H4
reaction('C7H14-3 => C5H91-3 + C2H5', [(1-ALPHA)*5.947000e+21, -1.85, 75790.0])
# ROAMING: from parent reaction 4016 C7H14-3 -> C5H91-3 + C2H5
reaction('C7H14-3 <=> C2H6 + penta12diene', [(ALPHA/2.)*5.947000e+21, -1.85, 75790.0])
# ROAMING: from parent reaction 4016 C7H14-3 -> C5H91-3 + C2H5
reaction('C7H14-3 <=> C5H10-2 + C2H4', [(ALPHA/2.)*5.947000e+21, -1.85, 75790.0])
# 
# The following reaction has generated these roaming pathways:
#   C7H15O2H-1 <=> H2O + heptanal
reaction('C7H15O2H-1 => C7H15O-1 + OH', [(1-ALPHA)*1.000000e+16, 0.0, 39000.0])
# ROAMING: from parent reaction 4128 C7H15O2H-1 -> C7H15O-1 + OH
reaction('C7H15O2H-1 <=> H2O + heptanal', [(ALPHA/1.)*1.000000e+16, 0.0, 39000.0])
# 
# The following reaction has generated these roaming pathways:
#   C7H15O2H-2 <=> H2O + heptan2one
reaction('C7H15O2H-2 => C7H15O-2 + OH', [(1-ALPHA)*1.000000e+16, 0.0, 39000.0])
# ROAMING: from parent reaction 4130 C7H15O2H-2 -> C7H15O-2 + OH
reaction('C7H15O2H-2 <=> H2O + heptan2one', [(ALPHA/1.)*1.000000e+16, 0.0, 39000.0])
# 
# The following reaction has generated these roaming pathways:
#   C7H15O2H-3 <=> H2O + heptan3one
reaction('C7H15O2H-3 => C7H15O-3 + OH', [(1-ALPHA)*1.000000e+16, 0.0, 39000.0])
# ROAMING: from parent reaction 4132 C7H15O2H-3 -> C7H15O-3 + OH
reaction('C7H15O2H-3 <=> H2O + heptan3one', [(ALPHA/1.)*1.000000e+16, 0.0, 39000.0])
# 
# The following reaction has generated these roaming pathways:
#   C7H15O2H-4 <=> H2O + heptan4one
reaction('C7H15O2H-4 => C7H15O-4 + OH', [(1-ALPHA)*1.000000e+16, 0.0, 39000.0])
# ROAMING: from parent reaction 4134 C7H15O2H-4 -> C7H15O-4 + OH
reaction('C7H15O2H-4 <=> H2O + heptan4one', [(ALPHA/1.)*1.000000e+16, 0.0, 39000.0])
# 
# The following reaction has generated these roaming pathways:
#   C4H7OOH1-4 <=> H2O + AC3H5CHO
reaction('C4H7OOH1-4 => C4H7O1-4 + OH', [(1-ALPHA)*2.021000e+20, -1.53, 47040.0])
# ROAMING: from parent reaction 4445 C4H7OOH1-4 -> C4H7O1-4 + OH
reaction('C4H7OOH1-4 <=> H2O + AC3H5CHO', [(ALPHA/1.)*2.021000e+20, -1.53, 47040.0])
# 
# The following reaction has generated these roaming pathways:
#   C5H9OOH1-4 <=> H2O + pent4en2one
reaction('C5H9OOH1-4 => C5H9O1-4 + OH', [(1-ALPHA)*1.178000e+20, -1.38, 46050.0])
# ROAMING: from parent reaction 4447 C5H9OOH1-4 -> C5H9O1-4 + OH
reaction('C5H9OOH1-4 <=> H2O + pent4en2one', [(ALPHA/1.)*1.178000e+20, -1.38, 46050.0])
# 
# The following reaction has generated these roaming pathways:
#   C5H9OOH1-5 <=> H2O + C4H7CHO1-4
reaction('C5H9OOH1-5 => C5H9O1-5 + OH', [(1-ALPHA)*1.594000e+20, -1.5, 46990.0])
# ROAMING: from parent reaction 4449 C5H9OOH1-5 -> C5H9O1-5 + OH
reaction('C5H9OOH1-5 <=> H2O + C4H7CHO1-4', [(ALPHA/1.)*1.594000e+20, -1.5, 46990.0])
# 
# The following reaction has generated these roaming pathways:
#   C6H111O2H-4 <=> H2O + hex5en3one
reaction('C6H11OOH1-4 => C6H11O1-4 + OH', [(1-ALPHA)*1.234000e+20, -1.39, 46050.0])
# ROAMING: from parent reaction 4451 C6H11OOH1-4 -> C6H11O1-4 + OH
reaction('C6H111O2H-4 <=> H2O + hex5en3one', [(ALPHA/1.)*1.234000e+20, -1.39, 46050.0])
# 
# The following reaction has generated these roaming pathways:
#   C6H111O2H-5 <=> H2O + hex5en2one
reaction('C6H11OOH1-5 => C6H11O1-5 + OH', [(1-ALPHA)*1.234000e+20, -1.39, 46050.0])
# ROAMING: from parent reaction 4453 C6H11OOH1-5 -> C6H11O1-5 + OH
reaction('C6H111O2H-5 <=> H2O + hex5en2one', [(ALPHA/1.)*1.234000e+20, -1.39, 46050.0])
In [47]:
header = ["# For roaming:","ALPHA = 0.1",""]
parser.writeCTI(outName=os.path.join(outdir,model_name+'.roaming.cti'),
               header = header,
               )
Out[47]:
[]
In [48]:
parser.checkDuplicateReactions()