Minor bug fixes¶
OptLigandInDU no longer attempts to write an empty molecule in the output file when the optimization fails.
OptimizeDu now fails with an appropriate message when attempting to optimize an apo design unit.
Szybki TK 188.8.131.52¶
OEForceFieldType::SAGE_OPENFF210has been introduced that refers to the Sage 2.1.0 force field. The constant
OEForceFieldType::SAGE_OPENFFnow refers to this latest version of Sage force field.
Szybki TK 184.108.40.206¶
Three classes have been added to facilitate using ff14SB/OpenFF potential for bound ligands and to bypass using OESzybki:
A new function, OEBoundLigandEntropy, has been added to calculate the entropy of a bound ligand.
A new function, OELigandEntropy, has been added to calculate the entropy of a free ligand.
A new pair of options has been added to the OETorsionScanOptions to address hysteresis in torsion scanning. These provide the ability to increase the number of starts (SetNumStarts) and address the overlaps between scans (SetOverlapDiv) to avoid doing full 360-degree scans for many starts unless desired.
Major bug fixes¶
An issue with the torsion scan (OETorsionScan) in solution with PB solvation has been fixed. It no longer incorrectly uses the MMFF94S potential even when scanning is done with the OpenFF force field.
An issue with hysteresis that in certain cases caused asymmetric torsion scans has been addressed by resetting to the starting angle before starting reverse scans.
Minor bug fixes¶
Better diagnostics have been added to OEFixedProteinLigandOptimizer when the optimization of a ligand in a fixed protein receptor fails due to an initial clash. An appropriate error code is now returned for such cases.
OEFlexProteinLigandOptimizer now provides an appropriate error code when asked to optimize a design unit that does not contain a ligand.