David, I don't have enough experience with the force field code in OpenBabel to be a reliable source of information but I didn't find any calls of the IsHbondAcceptor() function outside of atom.cc. I would expect any force field to type the atoms basing on specific patterns more than atomic properties, but, if I'm wrong, testing any force field should show if there are problems. Thanks,
S (I've filled in the subject that I missed in the first submission) -- Stefano Forli, PhD Assistant Professor of Integrative Structural and Computational Biology, Molecular Graphics Laboratory Dept. of Integrative Structural and Computational Biology, MB-112F The Scripps Research Institute 10550 North Torrey Pines Road La Jolla, CA 92037-1000, USA. tel: +1 (858)784-2055 fax: +1 (858)784-2860 email: fo...@scripps.edu http://www.scripps.edu/~forli/ ________________________________________ From: David van der Spoel [sp...@xray.bmc.uu.se] Sent: Tuesday, December 29, 2015 2:04 PM To: openbabel-devel Subject: Re: [OpenBabel-Devel] (no subject) 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 -- ------------------------------------------------------------------------------ _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel