)
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
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
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:
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