On 12/09/2020 00:27, Mike Mazanetz wrote:
Dear Forum,I'm curious as to how the community standardizes molecules to generate unique chemical representations. Please let me know what are people's referred means to treat: * Tautomers * Protomers * Resonance structures * Salts when the salt is larger than the ligand
Here is how ChEMBL does it: https://github.com/chembl/ChEMBL_Structure_Pipeline Not sure they handle all the cases you listed, though. Regards, F.
Particularly when converting between chemical representations SDF to smiles, SMARTS to smiles, and one flavour of smiles to another. And are there any caveats to consider, such as the correct assignment of heterocyclic nitrogens as aromatic ? I look forward to hearing your thoughts. Regards, mike _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
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