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MongoDB dump (compressed)

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posted on 18.04.2017, 13:55 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

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