Re: [Rdkit-discuss] Question about tautomer hash

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.G

Re: [Rdkit-discuss] Question about tautomer hash

Hi Greg, Thanks very much, I suspected as much! Susan On Thu, Jan 12, 2023 at 5:45 AM Greg Landrum 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 cur

Re: [Rdkit-discuss] Question about tautomer hash

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 wrote: > Hi all, > > > > I am trying out the ne

[Rdkit-discuss] Question about tautomer hash

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 i