OEDocking TK 1.2.5

New features

  • A new OEAddDockingInteractions function works with Grapheme’s new active-site rendering functionality to perceive all necessary interactions.

Minor bug fixes

  • OEPosit will no longer leak memory.

  • An issue with hydrogen bonding groups on the protein being ignored when the available volume for an interacting molecule near the hydrogen bond group was less than 100 cubic angstroms has been fixed. Previously, the scoring function was set up with a protein and box, rather than a receptor object.

  • Internal refactoring has been added to improve stability.

  • A bug in the hydrogen bonding geometry perception of primary planar amines with interaction directions perpendicular to the plane has been fixed. Under this bug, such an interacting group had a 50% chance of selecting the wrong perpendicular direction.