On 6 May 2010 17:29, Noel O'Boyle <[email protected]> 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?
Change made in SVN (comments still welcome)... > - Noel > ------------------------------------------------------------------------------ _______________________________________________ OpenBabel-Devel mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/openbabel-devel
