OEDocking TK 4.1.0¶
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.