Fall 2021

New features

  • Command line argument -best_Receptor_Pose_Only has been added to POSIT. This argument controls whether to use only the best receptor (default) or all receptors when generating poses.

Minor Bug Fixes

  • A bug with POSIT incorrectly processing .lst files that contain invalid or empty receptors has been fixed. POSIT now continues to process other entries provided as input to the -receptor parameter.

  • The programs FRED and HYBRID no longer output redundant SD data tags.

  • The score report files for FRED and HYBRID are now consistent and the redundant outputs have been removed.

  • A bug causing the PDB header data to be duplicated in the MakeReceptor GUI has been fixed.

OEDocking TK 4.1.1

Fall 2021

New features

  • OEPosit can now generate poses using all the provided receptors. This can be controled via a new method SetBestReceptorPoseOnly. The default behavior remains posing with the best receptor only.

  • A new premilinary API class, OEROCSQueryModelBuilder, has been added that builds an OEShapeQuery from structure-based data, and can be used as a query to perform an OEShapeOverlay or ROCS calculation.

  • A new premilinary API class, OEROCSQueryModelOptions, has been added that provides choices for OEROCSQueryModelBuilder calculations.

Minor bug fixes

  • An issue with redundat SD data after docking a multi conformer molecule using the OEDock.DockMultiConformerMolecule method has been fixed.

Documentation changes

  • Two new examples have been added to the section, Using Multiple Receptors that handle multiple input receptors and generate single or multiple poses for each ligand.

  • Example PoseMolsMultiReceptor has removed.