Has anyone come up with fool-proof way of matching structurally equivalent molecules?
Unique Smiles or InChI String comparisons don't appear to work presumable because there are different but equivalent structures, e.g. explicit vs non-explicit H's, Kekule vs Aromatic, isomeric forms vs non-isomeric form, tautomers etc. I also expect that comparing InChI strings might need something more than just a simple string comparison, such as masking off stereo information when you don't care about stereo isomers. I assume there are suitable tools within RDKit that can do this? N.B. I need to collate tables from several sources that have a mix of smiles / InChI / sdf molecular representations. I usually use RDKit via Python and/or Knime. Cheers, Steve.
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