Hi Ansgar,
that might be a trivial solution but have you already considered using
the Inchi? It is supposed to be invariant to (most) forms of tautomers
(https://www.inchi-trust.org/technical-faq-2/#6). Therefore tautomers
should have the same InChI Code/Key.
Afterwards you would probably on
Hi Ansgar,
On Wed, Jul 24, 2019 at 9:33 AM Schuffenhauer, Ansgar <
ansgar.schuffenha...@novartis.com> wrote:
>
>
> Very useful. Thank you. I’ll be able to deal with the SMARTS part myself
>
>
Great.
> But your answer has left me with another series of questions:
>
>
>
> You are saying that I am
Hi Greg
Very useful. Thank you. I’ll be able to deal with the SMARTS part myself
But your answer has left me with another series of questions:
You are saying that I am still using the old MolVS code for tautomer
processing. That explains why the performance in terms of execution speed is
not y
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