The default value of the
-targetMaskparameter in ReceptorInDU has been changed to
targetComplexNoSolventto reflect best practices for receptor generation.
-targetMaskparameter in ReceptorInDU now provides added flexibility to create user defined masks.
Protein constraints, custom constraints, and extra molecules are now properly transferred and serialized when converting OEB format receptors to OEDU format receptors using OEB2DUReceptor.
POSIT now properly handles
.lstfiles containing empty lines as input to
Component names are now consistent when converting between
Documentation regarding Receptors has been updated.
A new utility, ReceptorInDU, has been added that makes a receptor inside a design unit OEDU file.
A new utility, OEB2DUReceptor, has been added that converts a receptor OEB or OEB.GZ file into a OEDU receptor file.
The GUI application MakeReceptor now reads OEDU files and outputs OEDU receptor files, with receptors created inside a design unit.
The following programs in the OEDocking applications suite now expect OEDU files (with receptors inside a Design Unit), for receptors. These programs no longer support receptor input from OEB or OEB.GZ files.
POSIT now produces OEDU files as output containing design units consisting of pose ligand structures and protein active site structures.
A new parameter,
-nostructs, has been added to FRED and HYBRID. When this flag is set to
true, both the docked and undocked structure files will be suppressed.
A new utility, DU2OEBReceptor, has been added that converts an OEDU receptor file into a receptor OEB or OEB.GZ file.
DU2Receptorhas been removed from the OEDocking application suite. The receptors are now created inside a design unit, and can be created using the ReceptorInDU utility application.
The Tutorials section has been updated.