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 ------------------------------------------------------------------------------ One dashboard for servers and applications across Physical-Virtual-Cloud Widest out-of-the-box monitoring support with 50+ applications Performance metrics, stats and reports that give you Actionable Insights Deep dive visibility with transaction tracing using APM Insight. http://ad.doubleclick.net/ddm/clk/290420510;117567292;y _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
