Thanks to both for the fast and extremely helpful reply! Gonzalo
From: Greg Landrum [mailto:greg.land...@gmail.com] Sent: 27 August 2013 16:39 To: rdkit-discuss@lists.sourceforge.net Cc: Gonzalo Colmenarejo-Sanchez Subject: Re: [Rdkit-discuss] molecular descriptors in C++ Nick beat me to it (thanks Nick!) I was going to send the suggestion that a good place to look is the testing code: https://github.com/rdkit/rdkit/blob/master/Code/GraphMol/Descriptors/test.cpp -greg On Tue, Aug 27, 2013 at 4:32 PM, Nicholas Firth <nicholas.fi...@icr.ac.uk<mailto:nicholas.fi...@icr.ac.uk>> wrote: Also to add to my previous email, when I started out with C++ RDKit I found it really useful to dig into the source code. Especially look through the code written to test the descriptors, more often than not you can adapt what Greg and co. have done already to do what you want. 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<mailto:nicholas.fi...@icr.ac.uk> | W www.icr.ac.uk<http://www.icr.ac.uk/> | Twitter @ICRnews<https://twitter.com/ICRnews> Facebook www.facebook.com/theinstituteofcancerresearch<http://www.facebook.com/theinstituteofcancerresearch> Making the discoveries that defeat cancer [cid:image001.gif@01CEA346.77BA4F60] On 27 Aug 2013, at 15:05, Gonzalo Colmenarejo-Sanchez <gonzalo.2.colmenar...@gsk.com<mailto:gonzalo.2.colmenar...@gsk.com>> wrote: Hi, I'm trying to calculate molecular descriptors in C++ with the RDKit. Does anyone have a code example that could help in this case? Thanks a lot, Gonzalo Colmenarejo ------------------------------------------------------------------------------ Introducing Performance Central, a new site from SourceForge and AppDynamics. Performance Central is your source for news, insights, analysis and resources for efficient Application Performance Management. Visit us today! http://pubads.g.doubleclick.net/gampad/clk?id=48897511&iu=/4140/ostg.clktrk_______________________________________________ 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. ------------------------------------------------------------------------------ Introducing Performance Central, a new site from SourceForge and AppDynamics. Performance Central is your source for news, insights, analysis and resources for efficient Application Performance Management. Visit us today! http://pubads.g.doubleclick.net/gampad/clk?id=48897511&iu=/4140/ostg.clktrk _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net<mailto:Rdkit-discuss@lists.sourceforge.net> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
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