Hi Axel, Nathan is working on the publication at the moment. I've thought about the code and written a small portion of it, it won't take me too long to write (once I've submitted my thesis). So the code should coincide with submission of the manuscript.
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: Axel Pahl [axelp...@gmx.de] Sent: 02 September 2015 10:21 To: Nicholas Firth Cc: George Papadatos; RDKit Discuss Subject: Re: [Rdkit-discuss] generating scaffold trees 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 We have an as yet unpublished method which is similar (but performs better) 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. > 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
