OEReceptor

class OEReceptor

The OEReceptor represents a receptor as used in a OEDocking or POSIT calculation.

Constructor

OEReceptor() -> OEReceptor
OEReceptor(arg2: OEReceptor) -> OEReceptor

Default and copy constructors.

Assignment operator.

AddProteinConstraint

AddProteinConstraint(arg2: OEReceptorProteinConstraint) -> bool

Adds a protein constraint. If the receptor already has a constraint on the specified atom the constraint will be replaced, otherwise a new one will be created.

Clear

Clear() -> bool

Clear all receptor information from receptor, and makes it an invalid receptor.

ClearCustomConstraints

ClearCustomConstraints() -> bool
Clear all custom constraints from the receptor.

ClearProteinConstraint

ClearProteinConstraint(arg2: OEReceptorProteinConstraint) -> bool
Remove the specified protein constraint from the receptor.

ClearProteinConstraints

ClearProteinConstraints() -> bool
Clear all protein constraint from the receptor.

GetCustomConstraints

GetCustomConstraints() -> OEReceptorCustomConstraints
Return a copy of the receptor’s custom constraints.

GetInnerContourLevel

GetInnerContourLevel() -> float
Return the inner contour level of the receptor

GetNegativeImageGrid

GetNegativeImageGrid() -> OEFloatGrid
Return a copy of the receptor’s negative image potential grid.

GetOuterContourLevel

GetOuterContourLevel() -> float

Return the outer contour level of the receptor

GetOuterContourVolume

GetOuterContourVolume() -> float

Return the volume of the outer contour of the receptor at the set contour level. Will return zero if the contour is not set or has a negative value.

GetInnerContourVolume

GetInnerContourVolume() -> float

Return the volume of the inner contour of the receptor at the set contour level Will return zero if the contour is not set or has a negative value.

NumProteinConstraints

NumProteinConstraints(enabledOnly: bool = True) -> int
Returns the number of OEReceptorProteinConstraint objects contained by this class.

If enabledOnly is true then only OEReceptorProteinConstraint objects for which the method OEReceptorProteinConstraint.GetEnabled returns true will be counted.

GetProteinConstraints

GetProteinConstraints(enabledOnly: bool = True) -> Iterable[OEReceptorProteinConstraint]
Returns an iterator over the receptor’s protein constraints. If enabledOnly is true then only enabled constraints will be returned.

GetTargetMask

GetTargetMask() -> int
Return the target mask corresponding to the receptor. The mask and predicate, can be used with the OEDesignUnit.GetComponents method to generate the molecule used in receptor generation.

GetTargetPred

GetTargetPred() -> OEAtomMatchResidue
Returns the residue based OEAtomMatchResidue predicate used with the corresponding target mask to generate the receptor. The mask and predicate, can be used with the OEDesignUnit.GetComponents method to generate the molecule used in receptor generation.

See also

OEAtomMatchResidue class

OEDesignUnit.GetComponents method

IsValid

IsValid() -> bool
Returns if the this is a valid receptor, and ready to be used for OEDocking or POSIT calculation.

HasCustomConstraints

HasCustomConstraints(enabledOnly: bool = True) -> bool
Returns true if receptor has custom constraints. If enabledOnly is true then at least one of the constraints must be enabled.

HasInnerContourLevel

HasInnerContourLevel() -> bool
Returns true if the receptor has an inner contour level set.

HasNegativeImageGrid

HasNegativeImageGrid() -> bool
Returns true if the receptor has negative image potential grid. A receptor is invalid without the negative image potential grid.

HasOuterContourLevel

HasOuterContourLevel() -> bool
Returns true if the receptor has an outer contour level set.

HasProteinConstraints

HasProteinConstraints(enabledOnly: bool = True) -> bool
Returns true if receptor has protein constraints. If enabledOnly is true then at least one of the constraints must be enabled.

SetCustomConstraints

SetCustomConstraints(arg2: OEReceptorCustomConstraints) -> bool
Set custom constraints to the receptor. Returns true is set.

SetInnerContourLevel

SetInnerContourLevel(level: float) -> bool
Set inner contour level to the receptor. Returns true is set.

SetOuterContourLevel

SetOuterContourLevel(level: float) -> bool

Set outer contour level to the receptor. Returns true is set.