On Tue, Apr 5, 2011 at 7:14 PM, Geoffrey Hutchison <[email protected]> wrote: > > On Apr 5, 2011, at 1:09 PM, Jacco van de Streek wrote: > >> C++ and I thoroughly studied the strengths and weaknesses of the >> bond-type perception algorithms that were in use at the Cambridge >> Crystallographic Data Centre when I worked there. > > My code, which is in Open Babel as well (and would be donated under the BSD > license) is based on Roger Sayle's "Cruft to Content" article: > http://www.daylight.com/meetings/mug01/Sayle/m4xbondage.html > > One benefit of this algorithm is that it seems to work better on > "non-standard" bond distances. It deduces atom types based on planarity of > atomic connections, among other heuristics. >
It certainly would be a valuable addition to the RDKit. I'd be happy to help with the integration. -greg ------------------------------------------------------------------------------ Xperia(TM) PLAY It's a major breakthrough. An authentic gaming smartphone on the nation's most reliable network. And it wants your games. http://p.sf.net/sfu/verizon-sfdev _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
