Dear all, I have a question on tautomer standardization using RDKit.
Is that a way to turn off the aromatization of ring system when generating the tautomer enumerator? For example, [cid:[email protected]] • [cid:[email protected]] [cid:[email protected]] • [cid:[email protected]] Here is the code I used. def TautomerStandardization (mol): _params = rdMolStandardize.CleanupParameters() _params.tautomerRemoveSp3Stereo = False _params.tautomerRemoveBondStereo = False _params.tautomerRemoveIsotopicHs = False _params.maxTautomers = 1000 _params.maxTransforms = 1000 enumerator = rdMolStandardize.TautomerEnumerator(_params) mol = enumerator.Canonicalize(mol) return mol Yankang
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