Re: [Rdkit-discuss] RDKit PostgreSQL extension: Unexpected behaviour of substruct()
Open-Source Cheminformatics and Machine Learning
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From: Ernst-Georg S. <pg...@tu...> - 2024-07-02 15:56:50
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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 |