figshare
Browse

sorry, we can't preview this file

dump.7z (199.18 MB)

MongoDB dump (compressed)

Download (199.18 MB)
dataset
posted on 2017-04-18, 13:55 authored by Connor ColeyConnor Coley
This mongodump contains four collections associated with http://dx.doi.org/10.1021/acscentsci.7b00064 :

reaction_examples/lowe_1976-2013_USPTOgrants - a collection of reaction SMILES extracted from USPTO grants by Daniel Lowe

reaction_examples/lowe_1976-2013_USPTOgrants_reactions - an incomplete collection of reactions extracted from USPTO grants by Daniel Lowe, containing some additional information about reagents/catalysts/solvents where known

askcos_transforms/lowe_refs_general_v3 - a collection of highly-general reaction SMARTS strings extracted from the USPTO smiles

prediction/candidate_edits_8_9_16 - a collection of reaction examples with possible products enumerated, used as input for a machine learning model

History

Usage metrics

    Licence

    Exports

    RefWorks
    BibTeX
    Ref. manager
    Endnote
    DataCite
    NLM
    DC