Hi Fio, there is an open PR that addresses this and other issues with the TautomerEnumerator: https://github.com/rdkit/rdkit/pull/3327
As soon as it will be merged in the main trunk this functionality will be available. Hope that helps, cheers p. On Thu, Aug 27, 2020 at 9:08 PM Fiorella Ruggiu <ruggiu.fiore...@gmail.com> wrote: > Hi everyone, > > I am cleaning up molecules to import into our database and canonicalizing > the tautomer using rdkit in python. Some cases result in a time-out and do > not go into my except to be caught. I would like to try setting the > maxTautomer to lower than 1000. I found there was no direct option to set > this in either rdkit.Chem.MolStandardize.rdMolStandardize.TautomerEnumator > or the Canonicalize() fct and the > rdkit.Chem.MolStandardize.rdMolStandardize.CleanupParameters.maxTautomers > needs > to be set. > > How can I set the max number of tautomers to generate in the canonicalize > function? > > Thank you for your help! > Best, > Fio > _______________________________________________ > Rdkit-discuss mailing list > Rdkit-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >
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