SanitizeRxn and working with SMILES based reactions

[vfscalfani]

I am trying to understand when SanitizeRxn() should be used. From the docs [1], it seems like the sanitization operations are for reaction templates (e.g., using SMARTS and then running a reaction). However, if I am working with known reactions; that is, loading a reaction with rdChemReactions.ReactionFromSmarts() and the useSMILES=True option, is there any need or advantage to running SanitizeRxn()?

Thanks for any clarification.

Vin

[1] https://www.rdkit.org/docs/source/rdkit.Chem.rdChemReactions.html#rdkit.Chem.rdChemReactions.SanitizeRxn

[bp-kelley]

We just added a sanitize products to SanitizeRxns

#7095

So it might be somewhat useful. However, you are correct that SanitizeRxns came from the need to

(1) sanitize aromaticity perception
(2) fix known errors in some RXN files.

that being said, it shouldn't hurt.

[vfscalfani]

Hi @bp-kelley. Thanks a lot for your response, this was helpful and answered my question!