Hi all,
Coincidentally, we had a chat about this with James the other day.
Maybe the good colleagues at the ICR have implemented this already with
RDKit? Nick?
Cheers,
g
On 22 May 2015 at 13:38, Axel Pahl <axelp...@gmx.de> wrote:
> Dear RDKitters,
>
> has someone used the RDKit to generate scaffold trees from molecules as
> described in this paper:
> Schuffenhauer, A., Ertl, P., Roggo, S., Wetzel, S., Koch, M. A.,
> Waldmann, H., J. Chem. Inf. Model. 2007, 47, 47-58
>
> I know that this is possible with ScaffoldHunter and that there is a
> Pipeline Pilot component for it, but being able to do it in RDKit would
> fit especially well in my workflow...
>
> Kind regards and have a nice weekend,
> Axel
>
>
>
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