OEDocking TK 1.4.1

New features

• Two new result classes, OESinglePoseResult and OEPositResults, have been added that better report OEPosit-generated pose results.

• A new class, OEPoseOptimizer, has been added that optimizes an already generated pose to reduce clashes.

• A new method, Dock, has been introduced that provides greater flexibility in reporting the generated pose results. The OEDocking::OEPosit::DockMultiConformerMolecule method is now deprecated.

• Two new methods, AddReceptor and ClearReceptors, have been added to the OEPosit class that enable using multiple receptors in a single calculation.

• A new function, OEHasClash, has been added that allows clash detection.

• The following new methods have been added to the OEPositOptions class that enable working with multiple receptors as well as further refinement of generated poses:

  • GetAllowedClashType

  • SetAllowedClashType

  • GetMinProbability

  • SetMinProbability

  • GetPoserCacheCount

  • SetPoserCacheCount

  • GetPoseRelaxMode

  • SetPoseRelaxMode

• A new namespace, OEAllowedClashType, has been added that defines constants for various allowed clash types.

• A new namespace, OEPoseRelaxMode, has been added that defines if and when a relaxation should be performed.

• A new constant, OEDockingReturnCode::NoValidNonClashPoses, has been added that indicates that no nonclashing poses are found.

• A new function, OEDockingReturnCodeGetName, has been added that converts OEDockingReturnCode to a meaningful string.

• A new function, OEPositMethodGetName, has been added that returns the name of an OEPositMethod in a string format.

Major bug fixes

• A rare crash that occurred during docking calculations in DockMultiConformerMolecule has been fixed.

• OEPosit no longer fails to generate poses due to unspecified stereo in the input molecule.

Minor bug fixes

• OEMakeReceptor now returns an empty receptor molecule when it fails.

• OEGetEstimatedPositProbability no longer crashes when a failure occurs during conformer generation.

Documentation changes

• Two new examples have been added in the sections, Using Multiple Receptors and Receptor Flexibility, that demonstrate new POSIT features for working with multiple receptors and for further refining generated poses, respectively.

• Docking examples have been updated for better coding practices that check the return code status of docking and print out any errors.