Re: [Rdkit-discuss] RDKit/tautomers

2020-07-22 Thread Da'Adoosh Binyamin
) or modify the pyrrole group on the other side, it gives me different InChI. Why? Thanks a lot, Benny From: Markus Sitzmann [mailto:markus.sitzm...@gmail.com] Sent: Tuesday, July 21, 2020 2:47 PM To: Da'Adoosh Binyamin Cc: rdkit-discuss@lists.sourceforge.net Subject: Re: [Rdkit-discuss] RDKit

Re: [Rdkit-discuss] RDKit/tautomers

2020-07-21 Thread Markus Sitzmann
Hi Benny, that is a pure InChI problem (not a RDKit one). Back then when the Standard InChI was defined, the 15T and the KET option for the InChI calculation weren't either available or still experimental (I don't remember :-)), so they didn't make it into the standard set of options for the

[Rdkit-discuss] RDKit/tautomers

2020-07-21 Thread Da'Adoosh Binyamin
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: