OEDocking TK 3.5.0.5

• The OEZ file format now correctly persists receptor information.

OEDocking TK 3.5.0

As part of the integration of OEToolkits and OEApplications into a single release, the version number of OEDocking TK has been upgraded to 3.5.0 to make it consistent with that of the OEDocking applications suite.

New features

• Two new methods, OEPositOptions::SetExcludeSelf and OEPositOptions::GetExcludeSelf, have been added to simplify cross-docking validation experiments with OEPosit.
• A new method, OEPosit::RankReceptors, has been added that can rank receptors when posing with multiple receptors.
• The method OEMakeReceptor has been overloaded to take an OEDesignUnit object as input.

Major bug fixes

• Memory management for OEPosit::Dock has been improved to handle up to 100 receptors when posing with multiple receptors.

Minor bug fixes

• The following methods now return bool instead of a void:
  • OEPositOptions::SetAllowedClashType
  • OEPositOptions::SetFullConformationSearch
  • OEPositOptions::SetIgnoreNitrogenStereo
  • OEPositOptions::SetMinProbability
  • OEPositOptions::SetPoserCacheCount
  • OEPositOptions::SetPoseRelaxMode
• OEPosit::Dock now fails gracefully when a single atom ligand is passed for posing.
• OEMakeBoxMolecule now sets the output molecule as 3D.

Documentation changes

• The PoseMolsMultiReceptor example has been updated.
• An example has been added to the Receptors section showing how to convert an OEDesignUnit object to a receptor.