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? - Noel ------------------------------------------------------------------------------ _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
