OEDocking TK 1.3.0

Minor bug fixes

  • A bug that caused the docking toolkit to crash if OEDock or OEScore were given a receptor that contained an arginine with a negatively charged nitrogen has been fixed.

Python-specific changes

  • PoseMolsWithBestReceptor.py now avoids redundantly calculating the similarity of the docking and crystallographic ligand multiple times, improving the speed of this script when using multiple receptors.

  • OEDock and OEScore methods will now release the global interpreter lock while performing expensive computations.