OEDocking TK 4.1.0¶
A predicate string can now be supplied to
OEMakeReceptorOptions.SetTargetPred. This povides a way to specify a select set of water molecules in an
OEDesignUnitto be part of the receptor when the docking grid is constructed and used in subsequent docking calculations.
OEMakeReceptornow auto-generates 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