OEPoseOptimizerOptions

class OEPoseOptimizerOptions

This class provides an interface to setup options required for docking with OEDock.

The OEPoseOptimizerOptions class defines the following public methods:

Constructor

OEPoseOptimizerOptions();
OEPoseOptimizerOptions(const OEPoseOptimizerOptions &)

Default and copy constructors.

operator=

OEPoseOptimizerOptions &operator=(const OEPoseOptimizerOptions &)

GetFlexRange

double GetFlexRange() const

See SetFlexRange method.

GetForceField

const OEFF::OEComplexFF* GetForceField() const

See SetForceField method.

SetFlexRange

bool SetFlexRange(const double)

Sets the distance from ligand defining residues that should be considered flexible during pose optimization. Default: 5.0

SetForceField

bool SetForceField(const unsigned)
bool SetForceField(const std::string&)
bool SetForceField(const OEFF::OEComplexFF&)

Sets the force field for pose optimization.