Hi Mario, I use the python library MolVS (from Matt Swain, 2016) https://molvs.readthedocs.io/en/latest/
Features <https://molvs.readthedocs.io/en/latest/#features> - Normalization of functional groups to a consistent format. - Recombination of separated charges. - Breaking of bonds to metal atoms. - Competitive reionization to ensure strongest acids ionize first in partially ionize molecules. - Tautomer enumeration and canonicalization. - Neutralization of charges. - Standardization or removal of stereochemistry information. - Filtering of salt and solvent fragments. - Generation of fragment, isotope, charge, tautomer or stereochemistry insensitive parent structures. - Validations to identify molecules with unusual and potentially troublesome characteristics. Best, Alexis On Thu, 13 Sep 2018 at 20:47, Mario Lovrić <mario.lovri...@gmail.com> wrote: > Dear all, > > What is your experience in preparing a compound set for fingerprint > generation, do you follow the same procedures as for descriptors (remove > salts, remove metals etc)? > Does anyone have a cleaning procedure to recommend? > > Thank you in advance. > > -- > Mario Lovrić > _______________________________________________ > Rdkit-discuss mailing list > Rdkit-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >
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