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(const OEPoseOptimizerOptions& opts = OEPoseOptimizerOptions())
OEPoseOptimizer(const OEPoseOptimizer &)

Default and copy constructors.

Assignment operator.

Optimize

unsigned Optimize(OEBio::OEDesignUnit& du,
                  const unsigned proteinMask,
                  const unsigned ligandMask)

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