Hello,
I have noticed an issue with InChI generation, in a rather specific
situation. I have found cases where the following generates different
InChIs, whereas they ought to be identical....
new_mol = reduce(Chem.CombineMols, Chem.GetMolFrags(old_mol,
asMols=True))
old_inchi = Chem.MolToInchi(old_mol)
new_inchi = Chem.MolToInchi(new_mol)
--
Dr Francis L Atkinson
Chemogenomics Group
European Bioinformatics Institute
Wellcome Trust Genome Campus
Hinxton
Cambridge UK
(01223) 494473
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