Szybki TK 2.4.0¶
Fall 2021
New features¶
A new function,
OEGetFreeFormError
, is provided that returns error messages corresponding to return codes defined inOEFreeFormReturnCode
namespace.The latest version of the Open Force Field Initiative, Sage 2.0.0, has been added to
OEForceFieldType
as built-in force fieldOEForceFieldType::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
andOEFlexProteinLigandOptimizer
now defaults to using theOEFF14SBSageComplex
force field.
Minor bug fixes¶
OETorsionScanOptions::SetForceField
now properly defaults toOEForceFieldType::MMFF94S
.