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. -Geoff ------------------------------------------------------------------------------ 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
