[Rdkit-discuss] How to set rdMolStandardize.CleanupParameters.maxTautomer for tautomer canonicalization

[Fiorella R. <rug...@gm...>]

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