The MakeReceptor GUI application has been extended to be a fully functional DesignUnit and receptor builder. A new design unit can be created from a
PDB/MMCIFfile (with or without an associated
MTZfile), or by combining molecules from various molecule files of any format. SPRUCE options are exposed through a graphical interface giving users control over the level of preparation the structure should go through. Existing receptors, both in
OEBformat, can also be opened and edited in MakeReceptor.
Minor Bug Fixes¶
Apps will now fail with error message if an invalid database with no molecules is provided.
Spruce4Dockinghas been removed. We recommend using SPRUCE instead.
POSIT output now contains receptor filename as SD data.
ReceptorInDU now generates receptors and reports multiple design units in a single output
OEB2DUReceptor now converts and reports multiple design units within a single output
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.