Re: [Rdkit-discuss] Nitrogen sp2 isomers get the same InChI Key

Sure, here is: 1. The question: "I noticed that compounds that differ only on the cis-trans isomerization > around an sp2 nitrogen get the same InChI Key from RDKit. For example: > > inchi_cis = > Chem.inchi.MolToInchiKey(Chem.MolFromSmiles("C/N=C(/NC#N)NCCSCc1nc[nH]c1C")) > > inchi_cis >

Re: [Rdkit-discuss] Nitrogen sp2 isomers get the same InChI Key

Hi Gustavo, Looks like you found a solution for your deduplication task. Would you mind sharing it with us? (Seems some emails in the chain are missing.) I'm curious - returning to your original question, did we figure out why the same InChIKey was given for the stereoisomers? Adelene