Szybki TK 1.8.5

New features

Major bug fixes

  • OESzybki will no longer crash when OESz::OESzybkiOptions::SetForceFieldType is called with the argument OEForceFieldType_MMFFS_AMBER and then followed by a call of OESz::OESzybkiOptions::SetUseCurrentCharges with true.

Minor bug fixes

  • OESzybki.operator() will no longer lose SD data when operating on a single conformer OEMolBase.
  • OESzybkiResults is now cleared from whenever OESzybki.operator() fails. Clearing is done by the new method OESzybkiResults.Clear. A cleared OESzybkiResults will make OESzybkiResults.Print output: OESzybkiResults object does not have data to report.
  • OESz::OESzybki::GetForceFieldType now properly returns OEForceFieldType_MMFF_AMBER or OEForceFieldType_MMFF_IEFF. Previously, they could only be returned after a calculation was performed with the OESzybki object.
  • A CYS residue bonded by the sulfur to something other than another CYS residue is no longer treated as anionic by the AMBER charging system.
  • Final geometry of a ligand optimized with the MMFF_IEFF or MMFFS_IEFF potential has been updated with the transformed multipoles attached to atoms as generic data.
  • A potential memory leak when performing repeated protein-ligand minimizations has been fixed.

Documentation fixes