That's great news, thanks Nick (thesis always comes first!). Kind regards, Axel
On 02.09.2015 11:35, Nicholas Firth wrote: > 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 We have an as yet unpublished method which is similar (but performs better) 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
