Tautomer enumeration rules in the RDKit code--trying to find #7435
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greglandrum
bertiewooster
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I believe I once found a list of tautomer transforms as reaction SMARTS (or perhaps SMIRKS) in the RDKit code, but cannot locate it now. The reference to the paper “Tautomerism in Large Databases” mentions enumeration rules but they do not seem to be in that file. Is there such a list of tautomer transforms? |
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Answered by
greglandrum
May 11, 2024
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@bertiewooster the tautomers transforms are defined here: https://github.com/rdkit/rdkit/blob/master/Code/GraphMol/MolStandardize/TautomerCatalog/tautomerTransforms.in |
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@bertiewooster the tautomers transforms are defined here: https://github.com/rdkit/rdkit/blob/master/Code/GraphMol/MolStandardize/TautomerCatalog/tautomerTransforms.in