Hi, I have a question about RDKit/tautomers.
Let's say I have smiles input: C[CH]2CCC(=O)C1=C(O)[CH](O)C[CH](O)[CH]12 C[CH]2CCC(O)=C1C(=O)[CH](O)C[CH](O)[CH]12 Now, if I make this code for each input: m = Chem.MolFromSmiles(input) inchi = Chem.rdinchi.MolToInchi(m) I get different InChIs: InChI=1S/C11H16O4/c1-5-2-3-6(12)10-9(5)7(13)4-8(14)11(10)15/h5,7-9,13-15H,2-4H2,1H3 InChI=1S/C11H16O4/c1-5-2-3-6(12)10-9(5)7(13)4-8(14)11(10)15/h5,7-9,12-14H,2-4H2,1H3 My question is why is it happening. Usually if I enter two tautomers - they have the same InChI (like it is supposed to be, according to the literature ). What is the difference in this example? Thanks, Benny
_______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
