OEDocking TK 4.1.1

Fall 2021

New features

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

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

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

Minor bug fixes

• An issue with redundant 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.