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
OEPoseOptimizerOptions(arg2: OEPoseOptimizerOptions) -> OEPoseOptimizerOptions

Default and copy constructors.

GetFlexRange

GetFlexRange() -> float

See SetFlexRange method.

GetForceField

GetForceField() -> OEComplexFF

See SetForceField method.

GetNonBondCutoff

GetNonBondCutoff() -> float

See SetNonBondCutoff method.

SetFlexRange

SetFlexRange(value: float) -> bool

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

SetForceField

SetForceField(value: int) -> bool
SetForceField(value: str) -> bool
SetForceField(value: oeistream) -> bool
SetForceField(value: OEComplexFF) -> bool

Sets the force field for pose optimization.

SetNonBondCutoff

SetNonBondCutoff(value: float) -> bool

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