Hi Paolo! Very helpful to know - I missed this in my google search. Thank you very much for your prompt answer and for implementing these changes :).
Best, Fio On Thu, Aug 27, 2020 at 12:30 PM Paolo Tosco <paolo.tosco.m...@gmail.com> wrote: > 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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