Minor bug fixes

  • POSIT now correctly outputs the status of relaxation, indicating if flexible optimization was performed on the generated pose.

  • Closing out of the save dialog in MakeReceptor no longer causes a “Failed Save” message.

  • Constraint spheres now appear with appropriate colors when viewed in the Finish tab of MakeReceptor.

OEDocking TK 4.3.0

New features

Major bug fixes

  • An issue has been fixed where relaxation failed in OEPosit when the pose relaxation mode was set to either ALL or CLASHED.

  • An issue causing generation of bent ring structures and high strain poses when performing OEPosit has been fixed.

  • An issue has been fixed that caused flexible OEPosit with ALL relaxation mode to fail while generating nonclashing poses when NONE was successful.

Minor bug fixes

  • An issue where Dock passed too many conformers for flexible optimization with relaxation in OEPosit has been fixed. Now, OEShapeFit no longer passes too many conformers for flexible optimization that could occasionally cause a less accurate conformer to become the top predicted pose.

  • The Dock method with relaxation has been modified to be more aligned with other modes of failure when ligand charge assignments fail.