Am 27.06.2024 um 11:03 schrieb Wim Dehaen:
I would expect the problem here is kekulization. The SMARTS is pattern matching using the kekule structure (i.e. double and single bonds, non aromatic atoms) and is not sanitized whereas the SMILES after parsing and sanitization has aromatic bonds and aromatic atoms. Try what happens when you do a SMARTS match with the SMILES with aromatic atoms: `[2H]c1cc([3H])cc(C2=N[C@](C)([37Cl])CC2)c1`
That was it indeed. Thank you, Ernst-Georg _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
