[Rdkit-discuss] sanitization removes Hs - is this expected?
Open-Source Cheminformatics and Machine Learning
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From: Michal K. <mic...@gm...> - 2014-02-24 15:48:07
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Hello, I have just noticed this: >>> Chem.MolToSmiles(Chem.MolFromSmiles("[H]c1c([H])sc([H])c1[H]")) 'c1ccsc1' >>> Chem.MolToSmiles(Chem.MolFromSmiles("[H]c1c([H])sc([H])c1[H]",sanitize=False)) '[H]c1sc([H])c([H])c1[H]' >>> Chem.MolToSmiles(Chem.RemoveHs(Chem.MolFromSmiles("[H]c1c([H])sc([H])c1[H]",sanitize=False))) 'c1ccsc1' >>> Chem.MolToSmiles(Chem.MolFromSmiles("[H]c1cscc1[H]")) 'c1ccsc1' >>> Chem.MolToSmiles(Chem.MolFromSmiles("[H]c1cscc1[H]",sanitize=False)) '[H]c1cscc1[H]' Is it the expected behaviour? Why does sanitization remove hydrogens? Is it controlled by any of the SanitizeFlags? Best wishes, Michal |