March 2021

  • The default value of the -targetMask parameter in ReceptorInDU has been changed to targetComplexNoSolvent to reflect best practices for receptor generation.

  • The -targetMask parameter 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 .lst files containing empty lines as input to -receptor parameters.

  • Component names are now consistent when converting between OEChem::OEMolBase and OEBio::OEDesignUnit receptors.

  • Documentation regarding Receptors has been updated.

OEDocking Toolkit Information

For additional details, see OEDocking TK


Fall 2020

New features

  • 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.

  • The utility DU2Receptor has 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.

Documentation changes

  • The Tutorials section has been updated.