Hi RDKit Community,
I've observed that hydrogens are not recognised as dummy atoms when trying to do substructure matching. Is there a way to make them so? Ideally without adding explicitHs. ----- smi = 'CCOCCOCCCO' mol = Chem.MolFromSmiles(smi) #with dummy atom q1s = 'CCOCCOCCCO*' q1m = Chem.MolFromSmiles(q1s) q1 = Chem.AdjustQueryProperties(q1m) # MolToSmarts gives [#6]-[#6]-[#8]-[#6]-[#6]-[#8]-[#6]-[#6]-[#6]-[#8]-* mol.HasSubstructMatch(q1) >FALSE #without dummy atom q2s = 'CCOCCOCCCO' q2m = Chem.MolFromSmiles(q2s) q2 = Chem.AdjustQueryProperties(q2m) # MolToSmarts gives [#6]-[#6]-[#8]-[#6]-[#6]-[#8]-[#6]-[#6]-[#6]-[#8] mol.HasSubstructMatch(q2) >TRUE Thanks! Adelene Doctoral Researcher Environmental Cheminformatics UNIVERSITÉ DU LUXEMBOURG Campus Belval | Luxembourg Centre for Systems Biomedicine 6, avenue du Swing, L-4367 Belvaux T +356 46 66 44 67 18 https://adelenel.ai
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