rdkit/rdkit — pull request #107 by ptosco (2013-09-24 12:56:05+00:00)
Title: UFF hack for 3- and 4-membered rings containing sp2 atoms

- Implemented a hack to improve the UFF-generated geometries
of 3- and 4-membered rings containing sp2 atoms. The hack
consists in altering on-the-fly the theta0 equilibrium angle,
depending on ring size and collocation of the two edges of the
angle (i.e., both edges inside the ring or one inside and one
outside)
- Added a relevant test in
Code/GraphMol/ForceFieldHelpers/UFF/testUFFHelpers.cpp