Hi Markus,
to my knowledge, there is no implementation in RDKit available yet.
Kind regards,
Axel
On 31.03.2017 16:55, Markus Metz wrote:
Dear Axel and all:
I have come across an older discussion about Ansgar Schuffenhauer's
work on scaffolds:
------------------------------------------------------------------------------------------------------------------------------
Axel Pahl
<http://www.mail-archive.com/search?l=rdkit-discuss@lists.sourceforge.net&q=from:%22Axel+Pahl%22>
Fri, 22 May 2015 04:39:33 -0700
<http://www.mail-archive.com/search?l=rdkit-discuss@lists.sourceforge.net&q=date:20150522>
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
------------------------------------------------------------------------------------------------------------------------------
Has there been any update regarding this matter?
Thank you very much and cheers,
Markus
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