On 29/12/15 23:00, Stefano Forli wrote: > Hi, > aiming at the 2.4 release, I've proposed a patch for the function > OBAtom::IsHbondAcceptor(), which is a bit more fine-grained than the current > one, which is essentially based only on the element, see here: > > https://github.com/openbabel/openbabel/pull/244 > > The goal was to provide results more accurate for small organic molecules > (i.e., drug-like, fragments, etc...) so my tests were mainly based on > molecules like these. > Geoff suggested to check also for possible effects of this change on the > force field typing (which, *hopefully* should be non-existent) so it would be > great if anybody with a bit more experience on the matter could take a look. > > Thanks! > > S > *any* force field typing, or a specific one?
-- David van der Spoel, Ph.D., Professor of Biology Dept. of Cell & Molec. Biol., Uppsala University. Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. sp...@xray.bmc.uu.se http://folding.bmc.uu.se ------------------------------------------------------------------------------ _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
