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

[Paolo T. <pao...@gm...>]

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 <rug...@gm...>
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
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