OEMakeReceptorOptions

class OEMakeReceptorOptions : public OESystem::OEOptions

This class provides an interface to setup options required for OEMakeReceptor.

The OEMakeReceptorOptions class defines the following public methods:

GetAutoConstraints and SetAutoConstraints
GetBoxExtension and SetBoxExtension
GetBoxMol and SetBoxMol
GetNegativeImageType and SetNegativeImageType
GetTargetMask and SetTargetMask
GetTargetPred and SetTargetPred

Constructor

OEMakeReceptorOptions() -> OEMakeReceptorOptions
OEMakeReceptorOptions(arg2: OEMakeReceptorOptions) -> OEMakeReceptorOptions

Default and copy constructors.

GetAutoConstraints

GetAutoConstraints() -> bool

See SetAutoConstraints method.

GetBoxExtension

GetBoxExtension() -> float

See SetBoxExtension method.

GetBoxMol

GetBoxMol() -> OEGraphMol

See SetBoxMol method.

GetNegativeImageType

GetNegativeImageType() -> int

See SetNegativeImageType method.

GetTargetMask

GetTargetMask() -> int

See SetTargetMask method.

GetTargetPred

GetTargetPred() -> str

See SetTargetPred method.

SetAutoConstraints

SetAutoConstraints(value: bool) -> bool

Sets flag if protein constraints should be automatically detected and added to the receptor. The auto generated constraints are kept as disabled. Default: True.

SetBoxExtension

SetBoxExtension(value: float) -> bool

Sets the amount for each box face to be extended relative to the minimum box enclosing the BoxMol. Default: 0.0.

SetBoxMol

SetBoxMol(value: Union[OEGraphMol,OEMol,OEQMol]) -> bool

Sets the molecule representing the active site on the proteinStructure. The minimum size box that encloses the molecule plus any desired extension is used as the active site encloser.

SetNegativeImageType

SetNegativeImageType(value: int) -> bool

Sets the negative image type to be generated. Allowed methods are defined in the OENegativeImageType namespace. Default is OENegativeImageType_StandardShape.

SetTargetMask

SetTargetMask(value: int) -> bool

Sets the target mask specifying the components of the design unit to be used as receptor target. Allowed methods are defined in the OEDesignUnitComponents namespace. Default: targetComplexNoSolvent.

SetTargetPred

SetTargetPred(value: str) -> bool

Sets the target predicate which subsets the components in the TargetMask from the design unit if it matches anything in a specific component.