OEDocking TK 1.1.0

New Features

Bug fixes

  • Fixed bug generating negative image grids, that caused the negative image to extend further from the protein and penetrate less deeply into pockets than was intended.
  • Fixed a bug in the local optimization (done during docking or with a call to OEScore.SystematicSolidBodyOptimize) that caused the local rotations to be less evenly spaced than they could be. This bug also affected the optimization done by the OEDock class.