Dear Greg, >I had been using the vflib implementation of the vf2 algorithm for >years, it was definitely functioning code, but being able to skip the >translation step to the vflib graph representation made a big >difference.
yes, traversing the OBMol and putting it into the ARGraph takes some time, especially because one cannot use the OBAtom indexes while InsertNode emits it's _own_ node_id and that has to be stored in a lookup table to make the connection between OBAtom index and ARGraph index when inserting a bond. 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? Best Regards Ernst-Georg Schmid ------------------------------------------------------------------------------ Return on Information: Google Enterprise Search pays you back Get the facts. http://p.sf.net/sfu/google-dev2dev _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
