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( )
OEPoseOptimizer(const OEPoseOptimizerOptions &)
OEPoseOptimizer(const OEPoseOptimizer &)

Default and copy constructors.

operator=

OEPoseOptimizer &operator=(const OEPoseOptimizer &)

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.