I have written an experimental substructure and exact matcher based on the VF2 algorithm and the libvf library (igraph seems posssible too but requires a rewrite).
It currently is substantially (3x - 10x) slower than SmartsPattern.Match(), but can do exact matching on the graph level and allows more control over what is 'exact' than comparing canonical SMILES or InChI strings. If somebody is interested, I'll put it somewhere on the web for review. regards, Ernst-Georg ------------------------------------------------------------------------------ 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
