OEDocking TK 4.1.0

July 2021

New features

  • A predicate string can now be supplied to OEMakeReceptorOptions using SetTargetPred. This povides a way to specify a select set of water molecules in an OEDesignUnit to be part of the receptor when the docking grid is constructed and used in subsequent docking calculations.

  • OEMakeReceptor now autogenerates protein constraints. The constraints are left disabled by default for the docking calculations. These can be enabled using the toolkits, or the MakeReceptor GUI application. The auto-generation of the constraints can be turned off using the SetAutoConstraints method in OEMakeReceptorOptions.

Minor bug fixes