OEPoseOptimizer

class OEPoseOptimizer

The OEPoseOptimizer can be used to optimize a pose generated from OEPosit calculation, to reduce clashes.

The OEPoseOptimizer class defines the following public methods:

• Optimize

Constructor

OEPoseOptimizer(opts: OEPoseOptimizerOptions = OEPoseOptimizerOptions()) -> OEPoseOptimizer
OEPoseOptimizer(arg2: OEPoseOptimizer) -> OEPoseOptimizer

Default and copy constructors.

Assignment operator.

Optimize

Optimize(du: OEDesignUnit, proteinMask: int, ligandMask: int) -> int

Optimizes the pair of protein and ligand in the posed design unit. Returns true if optimization was successful.