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:

Constructor

OEPoseOptimizer( )
OEPoseOptimizer(const OEPoseOptimizer &)

Default and copy constructors.

operator=

OEPoseOptimizer &operator=(const OEPoseOptimizer &)

Optimize

bool Optimize(OEChem::OEMCMolBase& ligand, OEChem::OEMolBase& protein)

Optimizes the pair of protein and ligand. Returns true if optimization was successful.