OEDocking TK 4.3.2

New features

• The method Optimize in OEPoseOptimizer now returns an unsigned code corresponding to any possible failure, instead of a bool. The method also takes additional arguments for protein and ligand masks in the OEDesignUnit.

• The following methods have been added to the OESinglePoseResult:

  • GetRelaxAttempted

  • GetRelaxStatus

  • GetRelaxStatusStr

• A new method, MethodChoice, has been added to OEPosit that provides information on the method that would be used for the pose prediction of a given ligand against a given receptor.

• The new methods GetTorLib and SetTorLib have been added to OEPositOptions to provide a choice for the torsion library that would be used for conformer generation during pose prediction.

• The following methods have been added to the OEShapeFitOptions:

  • GetMaxLocalStrain

  • SetMaxLocalStrain

  • GetTorLib

  • SetTorLib

Major bug fixes

• The method Optimize in OEPoseOptimizer is now more robust in optimizing a docked pose. Accordingly, Docking with relaxation in OEPosit is also now more robust.

• The function OEHasClash now properly recognizes all clashes between a ligand and a protein that were previously mistaken because of some misidentification of covalent bonds.

Minor bug fixes

• Selection of the best receptor has been improved in OEPosit, ensuring that the correct receptor will always be picked in case of a self-docking.

• The internal algorithm has been optimized to improve time requirements for OEPosit when working with many receptors and a few ligands.