Hi Nick, are there any news on this? It would still be very interesting.
Kind regards, Axel (and a great UGM to all attendees!) On 22.05.2015 17:31, Nicholas Firth wrote: > We have an as yet unpublished method which is similar (but performs better) > implemented in RDKit. However we use MOE for the scaffold tree. It would be > quite easy to implement in RDKit , but I have a thesis to write! > > My suggestion would be to ask Nathan to write up the paper and then give you > guys the code. > > Best, > Nick > > Nicholas C. Firth | PhD Student | Cancer Therapeutics > The Institute of Cancer Research | 15 Cotswold Road | Belmont | Sutton | > Surrey | SM2 5NG > T 020 8722 4033 | E nicholas.fi...@icr.ac.uk | W www.icr.ac.uk | Twitter > @ICRnews > > ________________________________________ > From: George Papadatos [gpapada...@gmail.com] > Sent: 22 May 2015 16:27 > To: Axel Pahl > Cc: RDKit Discuss > Subject: Re: [Rdkit-discuss] generating scaffold trees > > 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<mailto: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 > > > ------------------------------------------------------------------------------ > 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 > Rdkit-discuss@lists.sourceforge.net<mailto:Rdkit-discuss@lists.sourceforge.net> > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss > > The Institute of Cancer Research: Royal Cancer Hospital, a charitable Company > Limited by Guarantee, Registered in England under Company No. 534147 with its > Registered Office at 123 Old Brompton Road, London SW7 3RP. > > This e-mail message is confidential and for use by the addressee only. If > the message is received by anyone other than the addressee, please return the > message to the sender by replying to it and then delete the message from your > computer and network. > ------------------------------------------------------------------------------ Monitor Your Dynamic Infrastructure at Any Scale With Datadog! Get real-time metrics from all of your servers, apps and tools in one place. SourceForge users - Click here to start your Free Trial of Datadog now! http://pubads.g.doubleclick.net/gampad/clk?id=241902991&iu=/4140 _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
