Szybki TK 2.7.1.3¶
The constant SAGE_OPENFF refers to the 2.2.0 version of the Sage-OpenFF force field.
Szybki TK 2.7.1.0¶
OEFixedProteinLigandOptimizer and OEFlexProteinLigandOptimizer now propagate error better when optimization fails.
The constant SAGE_OPENFF refers to the 2.2.0 version of the Sage-OpenFF force field.
OEFixedProteinLigandOptimizer and OEFlexProteinLigandOptimizer now propagate error better when optimization fails.