Dear Ernst-Georg, On Tue, Dec 15, 2009 at 11:27 AM, <ernst-georg.sch...@bayerbbs.com> wrote: > > Do you have a minimum working example of how to use your vf2 > implementation with RDKit molecules so I get an idea how it could be > adapted to OMMol objects?
Since RDKit molecules are stored as boost.graph objects and my vf2 implementation is done using boost.graph, there's not a lot of wrapper code required. The relevant bits start around line 307 here: http://rdkit.svn.sourceforge.net/viewvc/rdkit/trunk/Code/GraphMol/Substruct/SubstructMatch.cpp?revision=1265&view=markup (the top part of that file is the #ifdef'ed out legacy code for using vflib, so that may also be useful as a comparison). -greg The actual calls ------------------------------------------------------------------------------ This SF.Net email is sponsored by the Verizon Developer Community Take advantage of Verizon's best-in-class app development support A streamlined, 14 day to market process makes app distribution fast and easy Join now and get one step closer to millions of Verizon customers http://p.sf.net/sfu/verizon-dev2dev _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
