Dear All, I have experienced a few consistency problems in 3D coordinate output with H's not always at the end of the coordinate list.
RDKit mostly does this by default except in a few cases every few thousand and even with simple organics. How can I check/verify/enforce "H's at the end" on coordinate output? Example sequence is: mol_1 = Chem.MolFromSmiles(smile) mol_2 = Chem.AddHs(mol_1) AllChem.EmbedMolecule(mol_2) symbols = [a.GetSymbol() for a in mol_2.GetAtoms()] # need H's to be last in the list (always) Thanks! Joey Storer Dow, Inc. General Business
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