Hi Greg, Actually, sorry I forgot I had another question.
How about cis/trans immines? I would expect them to have different tautomer hashes but they don't e.g. m1 = Chem.MolFromSmiles('C\\N=C\\C') m2 = Chem.MolFromSmiles('C/N=C\\C') h1 = RegistrationHash.GetMolLayers(m1) h2 = RegistrationHash.GetMolLayers(m2) print(f'>> {h1[HashLayer.TAUTOMER_HASH]}') print(f'>> {h2[HashLayer.TAUTOMER_HASH]}') >> C[CH][N]C_0_0 >> C[CH][N]C_0_0 Thanks! Susan On Thu, Jan 12, 2023 at 9:22 AM Susan Leung <susanhle...@gmail.com> wrote: > Hi Greg, > > Thanks very much, I suspected as much! > > Susan > > On Thu, Jan 12, 2023 at 5:45 AM Greg Landrum <greg.land...@gmail.com> > wrote: > >> Hi Susan, >> >> The current version of the tautomer hash doesn't do keto-enol tautomerism >> (your first example). It would be worthwhile for us to add this as an >> option, but it's not currently available. >> >> -greg >> >> >> On Wed, Jan 11, 2023 at 3:04 PM Susan Leung <susanhle...@gmail.com> >> wrote: >> >>> Hi all, >>> >>> >>> >>> I am trying out the new registration hash and have a question about the >>> tautomer hash. I think these two molecules (m1 and m2) should have the same >>> tautomer hash but they are different. However, molecules m3 and m4 have the >>> same hash. Please can you explain? >>> >>> >>> >>> import rdkit >>> >>> from rdkit import Chem >>> >>> from rdkit.Chem import Draw >>> >>> from rdkit.Chem import RegistrationHash >>> >>> from rdkit.Chem.RegistrationHash import HashLayer >>> >>> >>> >>> print(f'>> {rdkit.__version__}') >>> >>> >>> >>> m1 = Chem.MolFromSmiles('C=C(O)C') >>> >>> m2 = Chem.MolFromSmiles('CC(=O)C') >>> >>> h1 = RegistrationHash.GetMolLayers(m1) >>> >>> h2 = RegistrationHash.GetMolLayers(m2) >>> >>> print(f'>> {h1[HashLayer.TAUTOMER_HASH]}') >>> >>> print(f'>> {h2[HashLayer.TAUTOMER_HASH]}') >>> >>> >>> >>> m3 = Chem.MolFromSmiles('N=C(O)C') >>> >>> m4 = Chem.MolFromSmiles('NC(=O)C') >>> >>> h3 = RegistrationHash.GetMolLayers(m3) >>> >>> h4 = RegistrationHash.GetMolLayers(m4) >>> >>> print(f'>> {h3[HashLayer.TAUTOMER_HASH]}') >>> >>> >>> >>> >> 2022.09.1 >>> >> [CH2][C](C)[O]_1_0 >>> >> C[C](C)[O]_0_0 >>> >> C[C]([N])[O]_2_0 >>> >> C[C]([N])[O]_2_0 >>> >>> >>> Thanks! >>> >>> >>> Susan >>> _______________________________________________ >>> Rdkit-discuss mailing list >>> Rdkit-discuss@lists.sourceforge.net >>> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >>> >>
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