Szybki TK 2.4.0

Fall 2021

New features

• A new function, OEGetFreeFormError, is provided that returns error messages corresponding to return codes defined in OEFreeFormReturnCode namespace.

• The latest version of the Open Force Field Initiative, Sage 2.0.0, has been added to OEForceFieldType as built-in force field OEForceFieldType.SAGE_OPENFF200.

• Freeform for estimating free energy of conformations in the ensemble, OEFreeFormConf, now defaults to using the most recent version of the Open Force Field (OESage). Previously it was using MMFF94S by default.

• Protein-ligand optimization classes OEFixedProteinLigandOptimizer and OEFlexProteinLigandOptimizer now defaults to using the OEFF14SBSageComplex force field.

Minor bug fixes

• OETorsionScanOptions.SetForceField now properly defaults to OEForceFieldType.MMFF94S.