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
First, read in the chemkin file to the Cantera ck2cti
parser.
model_name = 'butanol'
model_path = 'butanol-sarathy2012'
get_species_dict = KineticsLibrary().getSpecies
species_dict = get_species_dict(os.path.join(model_path, 'RMG-Py-kinetics-library', 'dictionary.txt'))
species_dict
{'ac3h5ooh': Species(label="ac3h5ooh", molecule=[Molecule(SMILES="C=CCOO")]), 'ar': Species(label="ar", molecule=[Molecule(SMILES="[Ar]")]), '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")]), 'c2h2oh': Species(label="c2h2oh", molecule=[Molecule(SMILES="[CH]=CO")]), 'c2h3': Species(label="c2h3", molecule=[Molecule(SMILES="[CH]=C")]), 'c2h3cho': Species(label="c2h3cho", molecule=[Molecule(SMILES="C=CC=O")]), 'c2h3choch2': Species(label="c2h3choch2", molecule=[Molecule(SMILES="[CH2]C=CO[CH2]"), Molecule(SMILES="[CH2]O[CH]C=C")]), 'c2h3co': Species(label="c2h3co", molecule=[Molecule(SMILES="C=C[C]=O"), Molecule(SMILES="[CH2]C=C=O")]), 'c2h3coch3': Species(label="c2h3coch3", molecule=[Molecule(SMILES="C=CC(C)=O")]), 'c2h3o1-2': Species(label="c2h3o1-2", molecule=[Molecule(SMILES="[CH]1CO1")]), 'c2h3oh': Species(label="c2h3oh", molecule=[Molecule(SMILES="C=CO")]), '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")]), '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")]), '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]")]), '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]CCO")]), 'c3h6oh-1': Species(label="c3h6oh-1", molecule=[Molecule(SMILES="CC[CH]O")]), 'c3h6oh-2': Species(label="c3h6oh-2", molecule=[Molecule(SMILES="C[CH]CO")]), '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")]), 'c4h2': Species(label="c4h2", molecule=[Molecule(SMILES="C#CC#C")]), 'c4h3-i': Species(label="c4h3-i", molecule=[Molecule(SMILES="C#C[C]=C"), Molecule(SMILES="[CH]=C=C=C")]), 'c4h3-n': Species(label="c4h3-n", molecule=[Molecule(SMILES="[CH]=CC#C")]), 'c4h4': Species(label="c4h4", molecule=[Molecule(SMILES="C#CC=C")]), 'c4h4o': Species(label="c4h4o", molecule=[Molecule(SMILES="C1C=COC=1")]), 'c4h5-2': Species(label="c4h5-2", molecule=[Molecule(SMILES="C=C=[C]C"), Molecule(SMILES="[CH2]C#CC")]), 'c4h5-i': Species(label="c4h5-i", molecule=[Molecule(SMILES="C=[C]C=C"), Molecule(SMILES="[CH2]C=C=C")]), 'c4h5-n': Species(label="c4h5-n", molecule=[Molecule(SMILES="[CH]=CC=C")]), 'c4h5oh-13': Species(label="c4h5oh-13", molecule=[Molecule(SMILES="C=CC=CO")]), 'c4h6': Species(label="c4h6", molecule=[Molecule(SMILES="C=CC=C")]), 'c4h6-2': Species(label="c4h6-2", molecule=[Molecule(SMILES="CC#CC")]), 'c4h612': Species(label="c4h612", molecule=[Molecule(SMILES="C=C=CC")]), 'c4h6o23': Species(label="c4h6o23", molecule=[Molecule(SMILES="C1=COCC1")]), 'c4h6o25': Species(label="c4h6o25", molecule=[Molecule(SMILES="C1=CCOC1")]), 'c4h6oh1-13': Species(label="c4h6oh1-13", molecule=[Molecule(SMILES="CC=C[CH]O"), Molecule(SMILES="C[CH]C=CO")]), 'c4h6oh1-32': Species(label="c4h6oh1-32", molecule=[Molecule(SMILES="C=C(O)[CH]C"), Molecule(SMILES="[CH2]C(O)=CC")]), '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")]), 'c4h7o': Species(label="c4h7o", molecule=[Molecule(SMILES="C=CC(C)[O]")]), 'c4h7oh-1ooh-2': Species(label="c4h7oh-1ooh-2", molecule=[Molecule(SMILES="CC[CH]C(O)OO")]), 'c4h7oh-1ooh-2o2': Species(label="c4h7oh-1ooh-2o2", molecule=[Molecule(SMILES="CCC(O[O])C(O)OO")]), 'c4h7oh-1ooh-3': Species(label="c4h7oh-1ooh-3", molecule=[Molecule(SMILES="C[CH]CC(O)OO")]), 'c4h7oh-1ooh-3o2': Species(label="c4h7oh-1ooh-3o2", molecule=[Molecule(SMILES="CC(CC(O)OO)O[O]")]), 'c4h7oh-1ooh-4': Species(label="c4h7oh-1ooh-4", molecule=[Molecule(SMILES="[CH2]CCC(O)OO")]), 'c4h7oh-1ooh-4o2': Species(label="c4h7oh-1ooh-4o2", molecule=[Molecule(SMILES="[O]OCCCC(O)OO")]), 'c4h7oh-2ooh-1': Species(label="c4h7oh-2ooh-1", molecule=[Molecule(SMILES="CCC([CH]O)OO")]), 'c4h7oh-2ooh-1o2': Species(label="c4h7oh-2ooh-1o2", molecule=[Molecule(SMILES="CCC(OO)C(O)O[O]")]), 'c4h7oh-2ooh-3': Species(label="c4h7oh-2ooh-3", molecule=[Molecule(SMILES="C[CH]C(CO)OO")]), 'c4h7oh-2ooh-3o2': Species(label="c4h7oh-2ooh-3o2", molecule=[Molecule(SMILES="CC(O[O])C(CO)OO")]), 'c4h7oh-2ooh-4': Species(label="c4h7oh-2ooh-4", molecule=[Molecule(SMILES="[CH2]CC(CO)OO")]), 'c4h7oh-2ooh-4o2': Species(label="c4h7oh-2ooh-4o2", molecule=[Molecule(SMILES="[O]OCCC(CO)OO")]), 'c4h7oh-3ooh-1': Species(label="c4h7oh-3ooh-1", molecule=[Molecule(SMILES="CC(C[CH]O)OO")]), 'c4h7oh-3ooh-1o2': Species(label="c4h7oh-3ooh-1o2", molecule=[Molecule(SMILES="CC(CC(O)O[O])OO")]), 'c4h7oh-3ooh-2': Species(label="c4h7oh-3ooh-2", molecule=[Molecule(SMILES="CC([CH]CO)OO")]), 'c4h7oh-3ooh-2o2': Species(label="c4h7oh-3ooh-2o2", molecule=[Molecule(SMILES="CC(OO)C(CO)O[O]")]), 'c4h7oh-3ooh-4': Species(label="c4h7oh-3ooh-4", molecule=[Molecule(SMILES="[CH2]C(CCO)OO")]), 'c4h7oh-3ooh-4o2': Species(label="c4h7oh-3ooh-4o2", molecule=[Molecule(SMILES="[O]OCC(CCO)OO")]), 'c4h7oh-4ooh-1': Species(label="c4h7oh-4ooh-1", molecule=[Molecule(SMILES="O[CH]CCCOO")]), 'c4h7oh-4ooh-1o2': Species(label="c4h7oh-4ooh-1o2", molecule=[Molecule(SMILES="[O]OC(O)CCCOO")]), 'c4h7oh-4ooh-2': Species(label="c4h7oh-4ooh-2", molecule=[Molecule(SMILES="OC[CH]CCOO")]), 'c4h7oh-4ooh-2o2': Species(label="c4h7oh-4ooh-2o2", molecule=[Molecule(SMILES="[O]OC(CO)CCOO")]), 'c4h7oh-4ooh-3': Species(label="c4h7oh-4ooh-3", molecule=[Molecule(SMILES="OCC[CH]COO")]), 'c4h7oh-4ooh-3o2': Species(label="c4h7oh-4ooh-3o2", molecule=[Molecule(SMILES="[O]OC(CCO)COO")]), 'c4h7oh1-1': Species(label="c4h7oh1-1", molecule=[Molecule(SMILES="CCC=CO")]), 'c4h7oh1-2': Species(label="c4h7oh1-2", molecule=[Molecule(SMILES="C=C(O)CC")]), 'c4h7oh1-3': Species(label="c4h7oh1-3", molecule=[Molecule(SMILES="C=CC(C)O")]), 'c4h7oh1-4': Species(label="c4h7oh1-4", molecule=[Molecule(SMILES="C=CCCO")]), 'c4h7oh2-1': Species(label="c4h7oh2-1", molecule=[Molecule(SMILES="CC=CCO")]), 'c4h7oh2-2': Species(label="c4h7oh2-2", molecule=[Molecule(SMILES="CC=C(C)O")]), 'c4h7oho1-2': Species(label="c4h7oho1-2", molecule=[Molecule(SMILES="CC1CC(O)O1")]), 'c4h7oho1-3': Species(label="c4h7oho1-3", molecule=[Molecule(SMILES="CC1CC(O)O1")]), 'c4h7oho1-4': Species(label="c4h7oho1-4", molecule=[Molecule(SMILES="OC1CCCO1")]), 'c4h7oho2-3': Species(label="c4h7oho2-3", molecule=[Molecule(SMILES="CC1OC1CO")]), 'c4h7oho2-4': Species(label="c4h7oho2-4", molecule=[Molecule(SMILES="OCC1CCO1")]), 'c4h7oho3-4': Species(label="c4h7oho3-4", molecule=[Molecule(SMILES="OCCC1CO1")]), 'c4h8-1': Species(label="c4h8-1", molecule=[Molecule(SMILES="C=CCC")]), 'c4h8-2': Species(label="c4h8-2", molecule=[Molecule(SMILES="CC=CC")]), '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-1': Species(label="c4h8oh-1", molecule=[Molecule(SMILES="CCC[CH]O")]), 'c4h8oh-1o': Species(label="c4h8oh-1o", molecule=[Molecule(SMILES="CCCC([O])O")]), 'c4h8oh-1o2': Species(label="c4h8oh-1o2", molecule=[Molecule(SMILES="CCCC(O)O[O]")]), 'c4h8oh-1o2h': Species(label="c4h8oh-1o2h", molecule=[Molecule(SMILES="CCCC(O)OO")]), 'c4h8oh-2': Species(label="c4h8oh-2", molecule=[Molecule(SMILES="CC[CH]CO")]), 'c4h8oh-2o': Species(label="c4h8oh-2o", molecule=[Molecule(SMILES="CCC([O])CO")]), 'c4h8oh-2o2': Species(label="c4h8oh-2o2", molecule=[Molecule(SMILES="CCC(CO)O[O]")]), 'c4h8oh-2o2h': Species(label="c4h8oh-2o2h", molecule=[Molecule(SMILES="CCC(CO)OO")]), 'c4h8oh-3': Species(label="c4h8oh-3", molecule=[Molecule(SMILES="C[CH]CCO")]), 'c4h8oh-3o': Species(label="c4h8oh-3o", molecule=[Molecule(SMILES="CC([O])CCO")]), 'c4h8oh-3o2': Species(label="c4h8oh-3o2", molecule=[Molecule(SMILES="CC(CCO)O[O]")]), 'c4h8oh-3o2h': Species(label="c4h8oh-3o2h", molecule=[Molecule(SMILES="CC(CCO)OO")]), 'c4h8oh-4': Species(label="c4h8oh-4", molecule=[Molecule(SMILES="[CH2]CCCO")]), 'c4h8oh-4o': Species(label="c4h8oh-4o", molecule=[Molecule(SMILES="[O]CCCCO")]), 'c4h8oh-4o2': Species(label="c4h8oh-4o2", molecule=[Molecule(SMILES="[O]OCCCCO")]), 'c4h8oh-4o2h': Species(label="c4h8oh-4o2h", molecule=[Molecule(SMILES="OCCCCOO")]), '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")]), 'c4ohket1-2': Species(label="c4ohket1-2", molecule=[Molecule(SMILES="CCC(OO)C(=O)O")]), 'c4ohket1-3': Species(label="c4ohket1-3", molecule=[Molecule(SMILES="CC(CC(=O)O)OO")]), 'c4ohket1-4': Species(label="c4ohket1-4", molecule=[Molecule(SMILES="O=C(O)CCCOO")]), 'c4ohket2-1': Species(label="c4ohket2-1", molecule=[Molecule(SMILES="CCC(=O)C(O)OO")]), 'c4ohket2-3': Species(label="c4ohket2-3", molecule=[Molecule(SMILES="CC(OO)C(=O)CO")]), 'c4ohket2-4': Species(label="c4ohket2-4", molecule=[Molecule(SMILES="O=C(CO)CCOO")]), 'c4ohket3-1': Species(label="c4ohket3-1", molecule=[Molecule(SMILES="CC(=O)CC(O)OO")]), 'c4ohket3-2': Species(label="c4ohket3-2", molecule=[Molecule(SMILES="CC(=O)C(CO)OO")]), 'c4ohket3-4': Species(label="c4ohket3-4", molecule=[Molecule(SMILES="O=C(CCO)COO")]), 'c4ohket4-1': Species(label="c4ohket4-1", molecule=[Molecule(SMILES="O=CCCC(O)OO")]), 'c4ohket4-2': Species(label="c4ohket4-2", molecule=[Molecule(SMILES="O=CCC(CO)OO")]), 'c4ohket4-3': Species(label="c4ohket4-3", molecule=[Molecule(SMILES="O=CC(CCO)OO")]), 'cc3h4': Species(label="cc3h4", molecule=[Molecule(SMILES="C1=CC1")]), 'cc4h8o': Species(label="cc4h8o", molecule=[Molecule(SMILES="CC1COC1")]), 'ch': Species(label="ch", molecule=[Molecule(SMILES="[CH]")]), '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")]), 'ch2chchcho': Species(label="ch2chchcho", molecule=[Molecule(SMILES="[CH2]C=CC=O"), Molecule(SMILES="C=C[CH]C=O"), Molecule(SMILES="C=CC=C[O]")]), 'ch2cho': Species(label="ch2cho", molecule=[Molecule(SMILES="C=C[O]"), Molecule(SMILES="[CH2]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]")]), 'ch3chchcho': Species(label="ch3chchcho", molecule=[Molecule(SMILES="CC=CC=O")]), 'ch3chchco': Species(label="ch3chchco", molecule=[Molecule(SMILES="CC=C[C]=O"), Molecule(SMILES="C[CH]C=C=O")]), 'ch3chchoh': Species(label="ch3chchoh", molecule=[Molecule(SMILES="CC=CO")]), '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]")]), 'ch3coch2o2': Species(label="ch3coch2o2", molecule=[Molecule(SMILES="CC(=O)CO[O]")]), '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")]), 'co': Species(label="co", molecule=[Molecule(SMILES="[C-]#[O+]")]), 'co2': Species(label="co2", molecule=[Molecule(SMILES="O=C=O")]), 'h': Species(label="h", molecule=[Molecule(SMILES="[H]")]), 'h2': Species(label="h2", molecule=[Molecule(SMILES="[H][H]")]), 'h2c4o': Species(label="h2c4o", molecule=[Molecule(SMILES="C=C=C=C=O")]), 'h2cc': Species(label="h2cc", molecule=[Molecule(SMILES="[C]=C")]), '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")]), 'hcoh': Species(label="hcoh", molecule=[Molecule(SMILES="[CH]O")]), 'ho2': Species(label="ho2", molecule=[Molecule(SMILES="[O]O")]), 'ho2ch2co': Species(label="ho2ch2co", molecule=[Molecule(SMILES="O=[C]COO")]), 'ho2ch2ocho': Species(label="ho2ch2ocho", molecule=[Molecule(SMILES="O=COCOO")]), 'ho2cho': Species(label="ho2cho", molecule=[Molecule(SMILES="O=COO")]), 'hoc2h4cho': Species(label="hoc2h4cho", molecule=[Molecule(SMILES="O=CCCO")]), 'hoc2h4co': Species(label="hoc2h4co", molecule=[Molecule(SMILES="O=[C]CCO")]), 'hoc3h6o2': Species(label="hoc3h6o2", molecule=[Molecule(SMILES="[O]OCCCO")]), 'hoch2cho': Species(label="hoch2cho", molecule=[Molecule(SMILES="O=CCO")]), 'hoch2co': Species(label="hoch2co", molecule=[Molecule(SMILES="O=[C]CO")]), '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")]), 'ic3h5ch2oh': Species(label="ic3h5ch2oh", molecule=[Molecule(SMILES="C=C(C)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")]), 'ic3h6choh': Species(label="ic3h6choh", molecule=[Molecule(SMILES="CC(C)=CO")]), 'ic3h6co': Species(label="ic3h6co", molecule=[Molecule(SMILES="CC(C)=C=O")]), 'ic3h6oh': Species(label="ic3h6oh", molecule=[Molecule(SMILES="[CH2]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")]), 'ic4h7oh-1ooh-2': Species(label="ic4h7oh-1ooh-2", molecule=[Molecule(SMILES="C[C](C)C(O)OO")]), 'ic4h7oh-1ooh-2o2': Species(label="ic4h7oh-1ooh-2o2", molecule=[Molecule(SMILES="CC(C)(O[O])C(O)OO")]), 'ic4h7oh-1ooh-3': Species(label="ic4h7oh-1ooh-3", molecule=[Molecule(SMILES="[CH2]C(C)C(O)OO")]), 'ic4h7oh-1ooh-3o2': Species(label="ic4h7oh-1ooh-3o2", molecule=[Molecule(SMILES="CC(CO[O])C(O)OO")]), 'ic4h7oh-2ooh-1': Species(label="ic4h7oh-2ooh-1", molecule=[Molecule(SMILES="CC(C)([CH]O)OO")]), 'ic4h7oh-2ooh-1o2': Species(label="ic4h7oh-2ooh-1o2", molecule=[Molecule(SMILES="CC(C)(OO)C(O)O[O]")]), 'ic4h7oh-2ooh-3': Species(label="ic4h7oh-2ooh-3", molecule=[Molecule(SMILES="[CH2]C(C)(CO)OO")]), 'ic4h7oh-2ooh-3o2': Species(label="ic4h7oh-2ooh-3o2", molecule=[Molecule(SMILES="CC(CO)(CO[O])OO")]), 'ic4h7oh-3ooh-1': Species(label="ic4h7oh-3ooh-1", molecule=[Molecule(SMILES="CC([CH]O)COO")]), 'ic4h7oh-3ooh-1o2': Species(label="ic4h7oh-3ooh-1o2", molecule=[Molecule(SMILES="CC(COO)C(O)O[O]")]), 'ic4h7oh-3ooh-2': Species(label="ic4h7oh-3ooh-2", molecule=[Molecule(SMILES="C[C](CO)COO")]), 'ic4h7oh-3ooh-2o2': Species(label="ic4h7oh-3ooh-2o2", molecule=[Molecule(SMILES="CC(CO)(COO)O[O]")]), 'ic4h7oh-3ooh-3': Species(label="ic4h7oh-3ooh-3", molecule=[Molecule(SMILES="[CH2]C(CO)COO")]), 'ic4h7oh-3ooh-3o2': Species(label="ic4h7oh-3ooh-3o2", molecule=[Molecule(SMILES="[O]OCC(CO)COO")]), 'ic4h7oho1-2': Species(label="ic4h7oho1-2", molecule=[Molecule(SMILES="CC1(C)OC1O")]), 'ic4h7oho1-3': Species(label="ic4h7oho1-3", molecule=[Molecule(SMILES="CC1COC1O")]), 'ic4h7oho2-3': Species(label="ic4h7oho2-3", molecule=[Molecule(SMILES="CC1(CO)CO1")]), 'ic4h7oho3-3': Species(label="ic4h7oho3-3", molecule=[Molecule(SMILES="OCC1COC1")]), '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")]), 'ic4h8oh-1': Species(label="ic4h8oh-1", molecule=[Molecule(SMILES="CC(C)[CH]O")]), 'ic4h8oh-1o': Species(label="ic4h8oh-1o", molecule=[Molecule(SMILES="CC(C)C([O])O")]), 'ic4h8oh-1o2': Species(label="ic4h8oh-1o2", molecule=[Molecule(SMILES="CC(C)C(O)O[O]")]), 'ic4h8oh-1o2h': Species(label="ic4h8oh-1o2h", molecule=[Molecule(SMILES="CC(C)C(O)OO")]), 'ic4h8oh-2': Species(label="ic4h8oh-2", molecule=[Molecule(SMILES="C[C](C)CO")]), 'ic4h8oh-2o': Species(label="ic4h8oh-2o", molecule=[Molecule(SMILES="CC(C)([O])CO")]), 'ic4h8oh-2o2': Species(label="ic4h8oh-2o2", molecule=[Molecule(SMILES="CC(C)(CO)O[O]")]), 'ic4h8oh-2o2h': Species(label="ic4h8oh-2o2h", molecule=[Molecule(SMILES="CC(C)(CO)OO")]), 'ic4h8oh-3': Species(label="ic4h8oh-3", molecule=[Molecule(SMILES="[CH2]C(C)CO")]), 'ic4h8oh-3o': Species(label="ic4h8oh-3o", molecule=[Molecule(SMILES="CC(C[O])CO")]), 'ic4h8oh-3o2': Species(label="ic4h8oh-3o2", molecule=[Molecule(SMILES="CC(CO)CO[O]")]), 'ic4h8oh-3o2h': Species(label="ic4h8oh-3o2h", molecule=[Molecule(SMILES="CC(CO)COO")]), '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")]), 'ic4h9oh': Species(label="ic4h9oh", molecule=[Molecule(SMILES="CC(C)CO")]), 'ic4ketii': Species(label="ic4ketii", molecule=[Molecule(SMILES="CC(C=O)COO")]), 'ic4ketit': Species(label="ic4ketit", molecule=[Molecule(SMILES="CC(C)(C=O)OO")]), 'ic4ohket1-2': Species(label="ic4ohket1-2", molecule=[Molecule(SMILES="CC(C)(OO)C(=O)O")]), 'ic4ohket1-3': Species(label="ic4ohket1-3", molecule=[Molecule(SMILES="CC(COO)C(=O)O")]), 'ic4ohket3-1': Species(label="ic4ohket3-1", molecule=[Molecule(SMILES="CC(C=O)C(O)OO")]), 'ic4ohket3-2': Species(label="ic4ohket3-2", molecule=[Molecule(SMILES="CC(C=O)(CO)OO")]), 'ic4ohket3-3': Species(label="ic4ohket3-3", molecule=[Molecule(SMILES="O=CC(CO)COO")]), '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")]), 'n2': Species(label="n2", molecule=[Molecule(SMILES="N#N")]), '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")]), '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")]), 'nc4h9oh': Species(label="nc4h9oh", molecule=[Molecule(SMILES="CCCCO")]), '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")]), '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]")]), 'o2ch2cho': Species(label="o2ch2cho", molecule=[Molecule(SMILES="[O]OCC=O")]), '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]")]), 'oh*': Species(label="oh*", molecule=[Molecule(SMILES="[OH]")]), 'pc2h4oh': Species(label="pc2h4oh", molecule=[Molecule(SMILES="[CH2]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")]), '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")]), 'sc4h7oh-1ooh-2': Species(label="sc4h7oh-1ooh-2", molecule=[Molecule(SMILES="C[CH]C(C)(O)OO")]), 'sc4h7oh-1ooh-2o2': Species(label="sc4h7oh-1ooh-2o2", molecule=[Molecule(SMILES="CC(O[O])C(C)(O)OO")]), 'sc4h7oh-1ooh-3': Species(label="sc4h7oh-1ooh-3", molecule=[Molecule(SMILES="[CH2]CC(C)(O)OO")]), 'sc4h7oh-1ooh-3o2': Species(label="sc4h7oh-1ooh-3o2", molecule=[Molecule(SMILES="CC(O)(CCO[O])OO")]), 'sc4h7oh-1ooh-m': Species(label="sc4h7oh-1ooh-m", molecule=[Molecule(SMILES="[CH2]C(O)(CC)OO")]), 'sc4h7oh-1ooh-mo2': Species(label="sc4h7oh-1ooh-mo2", molecule=[Molecule(SMILES="CCC(O)(CO[O])OO")]), 'sc4h7oh-2ooh-1': Species(label="sc4h7oh-2ooh-1", molecule=[Molecule(SMILES="C[C](O)C(C)OO")]), 'sc4h7oh-2ooh-1o2': Species(label="sc4h7oh-2ooh-1o2", molecule=[Molecule(SMILES="CC(OO)C(C)(O)O[O]")]), 'sc4h7oh-2ooh-3': Species(label="sc4h7oh-2ooh-3", molecule=[Molecule(SMILES="[CH2]C(OO)C(C)O")]), 'sc4h7oh-2ooh-3o2': Species(label="sc4h7oh-2ooh-3o2", molecule=[Molecule(SMILES="CC(O)C(CO[O])OO")]), 'sc4h7oh-2ooh-m': Species(label="sc4h7oh-2ooh-m", molecule=[Molecule(SMILES="[CH2]C(O)C(C)OO")]), 'sc4h7oh-2ooh-mo2': Species(label="sc4h7oh-2ooh-mo2", molecule=[Molecule(SMILES="CC(OO)C(O)CO[O]")]), 'sc4h7oh-3ooh-1': Species(label="sc4h7oh-3ooh-1", molecule=[Molecule(SMILES="C[C](O)CCOO")]), 'sc4h7oh-3ooh-1o2': Species(label="sc4h7oh-3ooh-1o2", molecule=[Molecule(SMILES="CC(O)(CCOO)O[O]")]), 'sc4h7oh-3ooh-2': Species(label="sc4h7oh-3ooh-2", molecule=[Molecule(SMILES="CC(O)[CH]COO")]), 'sc4h7oh-3ooh-2o2': Species(label="sc4h7oh-3ooh-2o2", molecule=[Molecule(SMILES="CC(O)C(COO)O[O]")]), 'sc4h7oh-3ooh-m': Species(label="sc4h7oh-3ooh-m", molecule=[Molecule(SMILES="[CH2]C(O)CCOO")]), 'sc4h7oh-3ooh-mo2': Species(label="sc4h7oh-3ooh-mo2", molecule=[Molecule(SMILES="[O]OCC(O)CCOO")]), 'sc4h7oh-mooh-1': Species(label="sc4h7oh-mooh-1", molecule=[Molecule(SMILES="CC[C](O)COO")]), 'sc4h7oh-mooh-1o2': Species(label="sc4h7oh-mooh-1o2", molecule=[Molecule(SMILES="CCC(O)(COO)O[O]")]), 'sc4h7oh-mooh-2': Species(label="sc4h7oh-mooh-2", molecule=[Molecule(SMILES="C[CH]C(O)COO")]), 'sc4h7oh-mooh-2o2': Species(label="sc4h7oh-mooh-2o2", molecule=[Molecule(SMILES="CC(O[O])C(O)COO")]), 'sc4h7oh-mooh-3': Species(label="sc4h7oh-mooh-3", molecule=[Molecule(SMILES="[CH2]CC(O)COO")]), 'sc4h7oh-mooh-3o2': Species(label="sc4h7oh-mooh-3o2", molecule=[Molecule(SMILES="[O]OCCC(O)COO")]), 'sc4h7oho1-2': Species(label="sc4h7oho1-2", molecule=[Molecule(SMILES="CC1OC1(C)O")]), 'sc4h7oho1-3': Species(label="sc4h7oho1-3", molecule=[Molecule(SMILES="CC1OC1(C)O")]), 'sc4h7oho1-m': Species(label="sc4h7oho1-m", molecule=[Molecule(SMILES="CCC1(O)CO1")]), 'sc4h7oho2-3': Species(label="sc4h7oho2-3", molecule=[Molecule(SMILES="CC(O)C1CO1")]), 'sc4h7oho2-m': Species(label="sc4h7oho2-m", molecule=[Molecule(SMILES="CC1OCC1O")]), 'sc4h7oho3-m': Species(label="sc4h7oho3-m", molecule=[Molecule(SMILES="OC1CCOC1")]), 'sc4h8oh-1': Species(label="sc4h8oh-1", molecule=[Molecule(SMILES="CC[C](C)O")]), 'sc4h8oh-1o': Species(label="sc4h8oh-1o", molecule=[Molecule(SMILES="CCC(C)([O])O")]), 'sc4h8oh-1o2': Species(label="sc4h8oh-1o2", molecule=[Molecule(SMILES="CCC(C)(O)O[O]")]), 'sc4h8oh-1o2h': Species(label="sc4h8oh-1o2h", molecule=[Molecule(SMILES="CCC(C)(O)OO")]), 'sc4h8oh-2': Species(label="sc4h8oh-2", molecule=[Molecule(SMILES="C[CH]C(C)O")]), 'sc4h8oh-2o': Species(label="sc4h8oh-2o", molecule=[Molecule(SMILES="CC([O])C(C)O")]), 'sc4h8oh-2o2': Species(label="sc4h8oh-2o2", molecule=[Molecule(SMILES="CC(O)C(C)O[O]")]), 'sc4h8oh-2o2h': Species(label="sc4h8oh-2o2h", molecule=[Molecule(SMILES="CC(O)C(C)OO")]), 'sc4h8oh-3': Species(label="sc4h8oh-3", molecule=[Molecule(SMILES="[CH2]CC(C)O")]), 'sc4h8oh-3o': Species(label="sc4h8oh-3o", molecule=[Molecule(SMILES="CC(O)CC[O]")]), 'sc4h8oh-3o2': Species(label="sc4h8oh-3o2", molecule=[Molecule(SMILES="CC(O)CCO[O]")]), 'sc4h8oh-3o2h': Species(label="sc4h8oh-3o2h", molecule=[Molecule(SMILES="CC(O)CCOO")]), 'sc4h8oh-mo': Species(label="sc4h8oh-mo", molecule=[Molecule(SMILES="CCC(O)C[O]")]), 'sc4h8oh-mo2': Species(label="sc4h8oh-mo2", molecule=[Molecule(SMILES="CCC(O)CO[O]")]), 'sc4h8oh-mo2h': Species(label="sc4h8oh-mo2h", molecule=[Molecule(SMILES="CCC(O)COO")]), 'sc4h8ohm': Species(label="sc4h8ohm", molecule=[Molecule(SMILES="[CH2]C(O)CC")]), '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")]), 'sc4h9oh': Species(label="sc4h9oh", molecule=[Molecule(SMILES="CCC(C)O")]), 'sc4ohket2-1': Species(label="sc4ohket2-1", molecule=[Molecule(SMILES="CC(=O)C(C)(O)OO")]), 'sc4ohket2-3': Species(label="sc4ohket2-3", molecule=[Molecule(SMILES="CC(O)C(=O)COO")]), 'sc4ohket2-m': Species(label="sc4ohket2-m", molecule=[Molecule(SMILES="CC(=O)C(O)COO")]), 'sc4ohket3-1': Species(label="sc4ohket3-1", molecule=[Molecule(SMILES="CC(O)C(C=O)OO")]), 'sc4ohket3-2': Species(label="sc4ohket3-2", molecule=[Molecule(SMILES="CC(O)(CC=O)OO")]), 'sc4ohket3-m': Species(label="sc4ohket3-m", molecule=[Molecule(SMILES="O=CCC(O)COO")]), 'sc4ohketm-1': Species(label="sc4ohketm-1", molecule=[Molecule(SMILES="CCC(O)(C=O)OO")]), 'sc4ohketm-2': Species(label="sc4ohketm-2", molecule=[Molecule(SMILES="CCC(O)(C=O)OO")]), 'sc4ohketm-3': Species(label="sc4ohketm-3", molecule=[Molecule(SMILES="O=CC(O)CCOO")]), '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")]), 'tc4h7oh-ooh': Species(label="tc4h7oh-ooh", molecule=[Molecule(SMILES="[CH2]C(C)(O)COO")]), 'tc4h7oh-ooh-o2': Species(label="tc4h7oh-ooh-o2", molecule=[Molecule(SMILES="CC(O)(CO[O])COO")]), 'tc4h7oho': Species(label="tc4h7oho", molecule=[Molecule(SMILES="CC1(O)COC1")]), '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")]), 'tc4h8oh': Species(label="tc4h8oh", molecule=[Molecule(SMILES="[CH2]C(C)(C)O")]), 'tc4h8oh-o': Species(label="tc4h8oh-o", molecule=[Molecule(SMILES="CC(C)(O)C[O]")]), 'tc4h8oh-o2': Species(label="tc4h8oh-o2", molecule=[Molecule(SMILES="CC(C)(O)CO[O]")]), 'tc4h8oh-o2h': Species(label="tc4h8oh-o2h", molecule=[Molecule(SMILES="CC(C)(O)COO")]), '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")]), 'tc4h9oh': Species(label="tc4h9oh", molecule=[Molecule(SMILES="CC(C)(C)O")]), 'tc4ohket': Species(label="tc4ohket", molecule=[Molecule(SMILES="CC(O)(C=O)COO")]), 'tic4h7q2-i': Species(label="tic4h7q2-i", molecule=[Molecule(SMILES="[CH2]C(C)(COO)OO")])}
speciesList = species_dict.values()
# Generate resonance isomers
for species in speciesList:
species.generateResonanceIsomers()
if len(species.molecule)>1:
print(species.label, species.molecule)
('ch3chchco', [Molecule(SMILES="CC=C[C]=O"), Molecule(SMILES="C[CH]C=C=O")]) ('ocho', [Molecule(SMILES="[O]C=O"), Molecule(SMILES="[O]C=O")]) ('sc3h5co', [Molecule(SMILES="CC=C[C]=O"), Molecule(SMILES="C[CH]C=C=O")]) ('hcco', [Molecule(SMILES="C#C[O]"), Molecule(SMILES="[CH]=C=O")]) ('c4h5-2', [Molecule(SMILES="C=C=[C]C"), Molecule(SMILES="[CH2]C#CC")]) ('c4h5-i', [Molecule(SMILES="C=[C]C=C"), Molecule(SMILES="[CH2]C=C=C")]) ('ic4h7', [Molecule(SMILES="[CH2]C(=C)C"), Molecule(SMILES="[CH2]C(=C)C")]) ('c4h3-i', [Molecule(SMILES="C#C[C]=C"), Molecule(SMILES="[CH]=C=C=C")]) ('c2h3co', [Molecule(SMILES="C=C[C]=O"), Molecule(SMILES="[CH2]C=C=O")]) ('c2h3choch2', [Molecule(SMILES="[CH2]C=CO[CH2]"), Molecule(SMILES="[CH2]O[CH]C=C")]) ('ch3co2', [Molecule(SMILES="CC([O])=O"), Molecule(SMILES="CC([O])=O")]) ('c4h71-3', [Molecule(SMILES="C=C[CH]C"), Molecule(SMILES="[CH2]C=CC")]) ('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")]) ('ch2cho', [Molecule(SMILES="C=C[O]"), Molecule(SMILES="[CH2]C=O")]) ('c2h5coch2', [Molecule(SMILES="[CH2]C(=O)CC"), Molecule(SMILES="C=C([O])CC")]) ('c4h6oh1-32', [Molecule(SMILES="C=C(O)[CH]C"), Molecule(SMILES="[CH2]C(O)=CC")]) ('c3h6cho-3', [Molecule(SMILES="CC[CH]C=O"), Molecule(SMILES="CCC=C[O]")]) ('c3h3', [Molecule(SMILES="C#C[CH2]"), Molecule(SMILES="[CH]=C=C")]) ('ch3coch2', [Molecule(SMILES="[CH2]C(C)=O"), Molecule(SMILES="C=C(C)[O]")]) ('ch2chchcho', [Molecule(SMILES="[CH2]C=CC=O"), Molecule(SMILES="C=C[CH]C=O"), Molecule(SMILES="C=CC=C[O]")]) ('ch3chcoch3', [Molecule(SMILES="CC=C(C)[O]"), Molecule(SMILES="C[CH]C(C)=O")]) ('c4h6oh1-13', [Molecule(SMILES="CC=C[CH]O"), Molecule(SMILES="C[CH]C=CO")]) ('ic3h5co', [Molecule(SMILES="C=C(C)[C]=O"), Molecule(SMILES="[CH2]C(C)=C=O")]) ('tc3h6cho', [Molecule(SMILES="C[C](C)C=O"), Molecule(SMILES="CC(C)=C[O]")])
from collections import namedtuple
Model = namedtuple('Model', ['name','path','species_dict'])
butanol = Model(model_name, model_path, species_dict)
Now read in heptane
model_name = 'heptane'
model_path = 'nheptane-LLNL31'
get_species_dict = KineticsLibrary().getSpecies
species_dict = get_species_dict(os.path.join(model_path, 'RMG-Py-kinetics-library', 'dictionary.txt'))
speciesList = species_dict.values()
# 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="C=CC=C[O]"), Molecule(SMILES="[CH2]C=CC=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")])
heptane = Model(model_name, model_path, species_dict)
for but_name, but_species in butanol.species_dict.iteritems():
for hep_name, hep_species in heptane.species_dict.iteritems():
if but_species.isIsomorphic(hep_species):
print but_name
print hep_name
print but_species.molecule[0].toSMILES()
display(but_species)
print "-"*20
tc4h8ooh-io2 TC4H8OOH-IO2 CC(C)(CO[O])OO
-------------------- ch3o CH3O C[O]
-------------------- o2ch2och2o2h O2CH2OCH2O2H [O]OCOCOO
-------------------- och2o2h OCH2O2H [O]COO
-------------------- ic3h6oh C3H6OH [CH2]C(C)O
-------------------- o2 O2 [O][O]
-------------------- c2h4o2h C2H4O2H [CH2]COO
-------------------- ch3chchco SC3H5CO CC=C[C]=O
-------------------- ocho OCHO [O]C=O
-------------------- och2ocho OCH2OCHO [O]COC=O
-------------------- sc3h5co SC3H5CO CC=C[C]=O
-------------------- ic3h7o IC3H7O CC(C)[O]
-------------------- hocho HOCHO O=CO
-------------------- ic4h8o IC4H8O [CH2]C(C)C[O]
-------------------- pc4h9 PC4H9 [CH2]CCC
-------------------- c4h8oh-2o2 C4H8OH-1O2 CCC(CO)O[O]
-------------------- ic4h10 IC4H10 CC(C)C
-------------------- ic3h6cho IC3H6CHO [CH2]C(C)C=O
-------------------- hcco HCCO C#C[O]
-------------------- sc4h9 SC4H9 C[CH]CC
-------------------- ic3h5ch2oh IC4H7OH C=C(C)CO
-------------------- ch3coch2o2 CH3COCH2O2 CC(=O)CO[O]
-------------------- tc4h9 TC4H9 C[C](C)C
-------------------- nc3h7co NC3H7CO CCC[C]=O
-------------------- pc4h9o2 PC4H9O2 CCCCO[O]
-------------------- c4h6 C4H6 C=CC=C
-------------------- c3ket12 C3KET12 CC(C=O)OO
-------------------- c3ket13 C3KET13 O=CCCOO
-------------------- ch* CH [CH]
-------------------- ch2 CH2 [CH2]
-------------------- ch3 CH3 [CH3]
-------------------- ch4 CH4 C
-------------------- o2cho O2CHO [O]OC=O
-------------------- ic4h8ooh-to2 IC4H8OOH-TO2 CC(C)(COO)O[O]
-------------------- nc3h7cho NC3H7CHO CCCC=O
-------------------- hoch2o HOCH2O [O]CO
-------------------- ch3och3 CH3OCH3 COC
-------------------- ch3och2 CH3OCH2 [CH2]OC
-------------------- hoch2o2 HOCH2O2 [O]OCO
-------------------- c2h5o2h C2H5O2H CCOO
-------------------- pc2h4oh PC2H4OH [CH2]CO
-------------------- c3h5o C3H5O C=CC[O]
-------------------- c4h8-1 C4H8-1 C=CCC
-------------------- c4h8-2 C4H8-2 CC=CC
-------------------- ic4h7 IC4H7 [CH2]C(=C)C
-------------------- ic4h9 IC4H9 [CH2]C(C)C
-------------------- ho2 HO2 [O]O
-------------------- ch3ocho CH3OCHO COC=O
-------------------- iic4h7q2-t IIC4H7Q2-T C[C](COO)COO
-------------------- iic4h7q2-i IIC4H7Q2-I [CH2]C(COO)COO
-------------------- sc4h9o2 SC4H9O2 CCC(C)O[O]
-------------------- tc3h6o2cho TC3H6O2CHO CC(C)(C=O)O[O]
-------------------- h2o2 H2O2 OO
-------------------- ch2(s) CH2 [CH2]
-------------------- tc3h6ocho TC3H6OCHO CC(C)([O])C=O
-------------------- c4h7o C4H7O C=CC(C)[O]
-------------------- c4h8ooh2-1 C4H8OOH2-1 [CH2]C(CC)OO
-------------------- ic4h8o2h-t IC4H8O2H-T C[C](C)COO
-------------------- ic4h8o2h-i IC4H8O2H-I [CH2]C(C)COO
-------------------- c2h3co C2H3CO C=C[C]=O
-------------------- nc4ket12 NC4KET12 CCC(C=O)OO
-------------------- ch3chchcho SC3H5CHO CC=CC=O
-------------------- nc3h7o2 NC3H7O2 CCCO[O]
-------------------- tic4h7q2-i TIC4H7Q2-I [CH2]C(C)(COO)OO
-------------------- ch3co2 CH3CO2 CC([O])=O
-------------------- c3ket21 CH3COCH2O2H CC(=O)COO
-------------------- c3ket21 C3KET21 CC(=O)COO
-------------------- nc3h7o NC3H7O CCC[O]
-------------------- c3h6ooh1-2o2 C3H6OOH1-2O2 CC(COO)O[O]
-------------------- ic4h8oh IC4H8OH C[C](C)CO
-------------------- hco HCO [CH]=O
-------------------- ho2cho HO2CHO O=COO
-------------------- ic3h7o2h IC3H7O2H CC(C)OO
-------------------- tc4h9o2 TC4H9O2 CC(C)(C)O[O]
-------------------- c3h6ooh2-1o2 C3H6OOH2-1O2 CC(CO[O])OO
-------------------- sc4h8oh-2o2 C4H8OH-2O2 CC(O)C(C)O[O]
-------------------- ch2o CH2O C=O
-------------------- ic4h9o2h IC4H9O2H CC(C)COO
-------------------- ho2ch2ocho HO2CH2OCHO O=COCOO
-------------------- c3h51-2,3ooh C3H51-2,3OOH [CH2]C(COO)OO
-------------------- tc4h9o TC4H9O CC(C)(C)[O]
-------------------- ic4ketit IC4KETIT CC(C)(C=O)OO
-------------------- ic4ketii IC4KETII CC(C=O)COO
-------------------- ch3co3 CH3CO3 CC(=O)O[O]
-------------------- ch3co CH3CO C[C]=O
-------------------- hccoh HCCOH C#CO
-------------------- c4h72-2 C4H72-2 C[C]=CC
-------------------- tc3h6oh TC3H6OH C[C](C)O
-------------------- ch3och2o2h CH3OCH2O2H COCOO
-------------------- c4h71-3 C4H71-3 C=C[CH]C
-------------------- c4h71-2 C4H71-2 C=[C]CC
-------------------- c4h71-1 C4H71-1 [CH]=CCC
-------------------- c2h5chco C2H5CHCO CCC=C=O
-------------------- tc3h6o2hco TC3H6O2HCO CC(C)([C]=O)OO
-------------------- ic3h5o2hcho IC3H5O2HCHO [CH2]C(C)(C=O)OO
-------------------- ic4h9o IC4H9O CC(C)C[O]
-------------------- ic4h6oh IC4H6OH [CH2]C(=C)CO
-------------------- ic4h8 IC4H8 C=C(C)C
-------------------- ch3chco CH3CHCO CC=C=O
-------------------- nc4ket21 NC4KET21 CCC(=O)COO
-------------------- nc4ket24 NC4KET24 CC(=O)CCOO
-------------------- sc4h9o SC4H9O CCC(C)[O]
-------------------- c3h5-a C3H5-A [CH2]C=C
-------------------- nc4ket13 NC4KET13 CC(CC=O)OO
-------------------- tc4h8o2h-i TC4H8O2H-I [CH2]C(C)(C)OO
-------------------- c3h5-s C3H5-S [CH]=CC
-------------------- sc2h4oh SC2H4OH C[CH]O
-------------------- hoch2o2h HOCH2O2H OCOO
-------------------- ic3h7 IC3H7 C[CH]C
-------------------- ic4h7oh IC4H7OH C=C(C)CO
-------------------- h2o H2O O
-------------------- c4h71-4 C4H71-4 [CH2]CC=C
-------------------- ic4h7o IC4H7O C=C(C)C[O]
-------------------- c4h8ooh2-1o2 C4H8OOH2-1O2 CCC(CO[O])OO
-------------------- ic4h9o2 IC4H9O2 CC(C)CO[O]
-------------------- c2h3cho C2H3CHO C=CC=O
-------------------- c2h3o1-2 C2H3O1-2 [CH]1CO1
-------------------- c4h8ooh1-2o2 C4H8OOH1-2O2 CCC(COO)O[O]
-------------------- pc4h9o2h PC4H9O2H CCCCOO
-------------------- sc4h9o2h SC4H9O2H CCC(C)OO
-------------------- c2h5o2 C2H5O2 CCO[O]
-------------------- ch3choococh3 CH3CHOOCOCH3 CC(=O)C(C)O[O]
-------------------- ch2cho CH2CHO C=C[O]
-------------------- ch2cch2oh CH2CCH2OH C=[C]CO
-------------------- c3h8 C3H8 CCC
-------------------- c2h C2H [C]#C
-------------------- ch3oh CH3OH CO
-------------------- h H [H]
-------------------- c2h5oh C2H5OH CCO
-------------------- c4h8ooh2-3o2 C4H8OOH2-3O2 CC(O[O])C(C)OO
-------------------- c2h5coch2 C2H5COCH2 [CH2]C(=O)CC
-------------------- c2h3coch3 C2H3COCH3 C=CC(C)=O
-------------------- c4h8ooh1-4o2 C4H8OOH1-4O2 [O]OCCCCOO
-------------------- c3h4-p C3H4-P C#CC
-------------------- c3h4-a C3H4-A C=C=C
-------------------- c4h8o1-2 C4H8O1-2 CCC1CO1
-------------------- c4h8o1-3 CC4H8O CC1CCO1
-------------------- c4h8o1-3 C4H8O1-3 CC1CCO1
-------------------- co2 CO2 O=C=O
-------------------- c4h8o1-4 C4H8O1-4 C1CCOC1
-------------------- c4h8o2-3 C4H8O2-3 CC1OC1C
-------------------- ch3o2h CH3O2H COO
-------------------- nc4ket23 NC4KET23 CC(=O)C(C)OO
-------------------- c2h4o1-2 C2H4O1-2 C1CO1
-------------------- co CO [C-]#[O+]
-------------------- c3h52-1,3ooh C3H52-1,3OOH OOC[CH]COO
-------------------- c3h6o1-3 C3H6O1-3 C1COC1
-------------------- c3h6o1-2 C3H6O1-2 CC1CO1
-------------------- tc4h8cho TC4H8CHO [CH2]C(C)(C)C=O
-------------------- c2h3ooh C2H3OOH C=COO
-------------------- ch2ch2cho CH2CH2CHO [CH2]CC=O
-------------------- c2h5co C2H5CO CC[C]=O
-------------------- ac3h5ooh AC3H5OOH C=CCOO
-------------------- o2c2h4oh O2C2H4OH [O]OCCO
-------------------- c3h6ooh2-2 C3H6OOH2-2 C[C](C)OO
-------------------- c3h6ooh1-2 C3H6OOH1-2 C[CH]COO
-------------------- c3h6ooh1-3 C3H6OOH1-3 [CH2]CCOO
-------------------- sc4h8oh-2 SC4H8OH C[CH]C(C)O
-------------------- ch3och2o CH3OCH2O COC[O]
-------------------- ch2ch2coch3 CH2CH2COCH3 [CH2]CC(C)=O
-------------------- c4h8ooh1-3o2 C4H8OOH1-3O2 CC(CCOO)O[O]
-------------------- c3h5-t C3H5-T C=[C]C
-------------------- ic4h8ooh-io2 IC4H8OOH-IO2 CC(CO[O])COO
-------------------- c4h8ooh2-4 C4H8OOH2-4 [CH2]CC(C)OO
-------------------- ch3oco CH3OCO CO[C]=O
-------------------- c4h8ooh2-2 C4H8OOH2-2 CC[C](C)OO
-------------------- c4h8ooh2-3 C4H8OOH2-3 C[CH]C(C)OO
-------------------- ch2choohcoch3 CH2CHOOHCOCH3 [CH2]C(OO)C(C)=O
-------------------- nc4ket14 NC4KET14 O=CCCCOO
-------------------- c4h8ooh1-4 C4H8OOH1-4 [CH2]CCCOO
-------------------- c4h8ooh1-3 C4H8OOH1-3 C[CH]CCOO
-------------------- c4h8ooh2-4o2 C4H8OOH2-4O2 CC(CCO[O])OO
-------------------- c4h8ooh1-1 C4H8OOH1-1 CCC[CH]OO
-------------------- ic3h7co IC3H7CO CC(C)[C]=O
-------------------- o2hc4h8co O2HC4H8CO CC(C)([C]=O)COO
-------------------- ic4h8oh-2 IC4H8OH C[C](C)CO
-------------------- c3h6cho-2 C3H6CHO-2 C[CH]CC=O
-------------------- c3h6cho-3 C3H6CHO-3 CC[CH]C=O
-------------------- c3h6cho-1 C3H6CHO-1 [CH2]CCC=O
-------------------- c3h6 C3H6 C=CC
-------------------- c3h3 C3H3 C#C[CH2]
-------------------- ic3h5cho IC3H5CHO C=C(C)C=O
-------------------- ic3h5oh IC3H5OH C=C(C)O
-------------------- ch CH [CH]
-------------------- nc3h7o2h NC3H7O2H CCCOO
-------------------- c2h5coch3 C2H5COCH3 CCC(C)=O
-------------------- c4h8oh-2 PC4H8OH CC[CH]CO
-------------------- hoch2oco HOCH2OCO O=[C]OCO
-------------------- ch2o2h CH2O2H [CH2]OO
-------------------- ch3coch3 CH3COCH3 CC(C)=O
-------------------- ch3coch2 CH3COCH2 [CH2]C(C)=O
-------------------- tc4h9o2h TC4H9O2H CC(C)(C)OO
-------------------- ch3o2 CH3O2 CO[O]
-------------------- c2h6 C2H6 CC
-------------------- c2h5 C2H5 C[CH2]
-------------------- c2h4 C2H4 C=C
-------------------- c2h3 C2H3 [CH]=C
-------------------- c2h2 C2H2 C#C
-------------------- nc3h7 NC3H7 [CH2]CC
-------------------- tc3h6ohcho TC3H6OHCHO CC(C)(O)C=O
-------------------- ch2ocho CH2OCHO [CH2]OC=O
-------------------- sc3h5cho SC3H5CHO CC=CC=O
-------------------- ic3h6co IC3H6CO CC(C)=C=O
-------------------- ic3h7o2 IC3H7O2 CC(C)O[O]
-------------------- ic4h8oh-2o2 IO2C4H8OH CC(C)(CO)O[O]
-------------------- c4h10 C4H10 CCCC
-------------------- c2h5cho C2H5CHO CCC=O
-------------------- ch2chchcho C2H3CHCHO [CH2]C=CC=O
-------------------- oh OH [OH]
-------------------- o O [O]
-------------------- o2c4h8cho O2C4H8CHO CC(C)(C=O)CO[O]
-------------------- c2h5o C2H5O CC[O]
-------------------- h2 H2 [H][H]
-------------------- c3h6ooh1-3o2 C3H6OOH1-3O2 [O]OCCCOO
-------------------- ch3co3h CH3CO3H CC(=O)OO
-------------------- ic4h7ooh IC4H7OOH C=C(C)COO
-------------------- c4h8ooh1-2 C4H8OOH1-2 CC[CH]COO
-------------------- ic3h7cho IC3H7CHO CC(C)C=O
-------------------- ch3chcoch3 CH3CHCOCH3 CC=C(C)[O]
-------------------- ch3och2o2 CH3OCH2O2 COCO[O]
-------------------- pc4h9o PC4H9O CCCC[O]
-------------------- ch2och2o2h CH2OCH2O2H [CH2]OCOO
-------------------- ch2oh CH2OH [CH2]O
-------------------- ch2co CH2CO C=C=O
-------------------- ch3cho CH3CHO CC=O
-------------------- c3h5oh C3H5OH C=CCO
-------------------- oh* OH [OH]
-------------------- c3h6ooh2-1 C3H6OOH2-1 [CH2]C(C)OO
-------------------- ic3h5co IC3H5CO C=C(C)[C]=O
-------------------- tc3h6cho TC3H6CHO C[C](C)C=O
--------------------