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 OEPoseOptimizerOptions &)
OEPoseOptimizer(const OEPoseOptimizer &)
Default and copy constructors.
operator=¶
OEPoseOptimizer &operator=(const OEPoseOptimizer &)
Optimize¶
bool Optimize(OEBio::OEDesignUnit&)
Optimizes the pair of protein and ligand in the posed design unit. Returns true
if optimization
was successful.