On Fri, May 7, 2010 at 1:44 PM, Noel O'Boyle <baoille...@gmail.com> wrote: > On 6 May 2010 17:29, Noel O'Boyle <baoille...@gmail.com> wrote: >> Currently 2D structures go into the OBBuilder flat, and come out flat. >> This is due to void Convert2DCoords(OBMol *obMolecule) which just does >> a few little things like giving a push to wedge and hash bonds. There >> is a comment in the text that calling a forcefield at this point will >> sort things out, but actually it doesn't - once flat, always flat, at >> least with MMFF94 (this may be a bug in that code). >> >> However, I can't see any reason not to treat 2D structures like 0D >> ones. It works very well. >> >> So I propose to do just that. Any objections?
No, sounds good. The reason why flat structures stay flat is an optimization issue. If all forces are in a plane, there is no driving force to make an atom move perpendicular to that plane. > Change made in SVN (comments still welcome)... > >> - Noel >> > ------------------------------------------------------------------------------ _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
