Best way to understand if CXSMILES chiral flag is set? #7236
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Hi, CXSMILES uses the "r" flag to indicate the chiral flag is unset, with its absence indicating the chiral flag is set. However, MolFromSmiles() followed by MolToMolBlock() seems to generate the same mol data regardless of the presence/absence of the "r" flag. See below. Is there a way for _MolFileChiralFlag to be set automatically and appropriately? Or a preferred way to understand if the CXSMILES has the "r" flag? Or up to me to parse the CXSMILES? Thank you for any guidance. Best, Andrew sp = Chem.SmilesParserParams() smiles = 'Cl[C@H]1CCC@@HCC1 |r|'
smiles = 'Cl[C@H]1CCC@@HCC1'
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Answered my own question .. according to https://www.rdkit.org/docs/RDKit_Book.html#cxsmiles-cxsmarts-extensions there is no mention of the "r" flag yet being supported in rdkit. |
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Answered my own question .. according to https://www.rdkit.org/docs/RDKit_Book.html#cxsmiles-cxsmarts-extensions there is no mention of the "r" flag yet being supported in rdkit.