OEPoseOptimizerOptions

class OEPoseOptimizerOptions : public OESystem::OEOptions

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

The OEPoseOptimizerOptions class defines the following public methods:

• GetFlexRange and SetFlexRange

• GetForceField and SetForceField

• GetNonBondCutoff and SetNonBondCutoff

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.

GetNonBondCutoff

double GetNonBondCutoff() const

See SetNonBondCutoff method.

SetFlexRange

bool SetFlexRange(const double)

Sets the distance from ligand defining residues that should be considered flexible during pose optimization. Default: 2.0

SetForceField

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

Sets the force field for pose optimization.

SetNonBondCutoff

bool SetNonBondCutoff(const double)

Sets the non-bonded interactions cutoff during pose optimization. Default: 40.0