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>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 | *W* www.icr.ac.uk | * > Twitter* @ICRnews <https://twitter.com/ICRnews>**** > > *Facebook* www.facebook.com/theinstituteofcancerresearch**** > > *Making the discoveries that defeat cancer* > > > On 27 Aug 2013, at 15:05, Gonzalo Colmenarejo-Sanchez < > 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 > 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 > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss > >
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