OEShapeOptions

class OEShapeOptions : public OESystem::OEOptions

This class provides an interface to setup options required for OEShapeFunc calculations.

The OEShapeOptions class defines the following public methods:

Constructors

OEShapeOptions() -> OEShapeOptions
OEShapeOptions(arg2: OEShapeOptions) -> OEShapeOptions

Default and copy constructors.

GetCarbonRadius() -> float

Gets the radius value for the carbon radius approximation, associated with OEOverlapRadii_Carbon.

GetRadiiApproximation() -> int

Gets the current value of the radii approximation.

GetScoreType() -> int

Gets the current value of the score type of the function.

SetCarbonRadius(radius: float) -> bool

Set the radius to use when using OEOverlapRadii_Carbon. By default this is set to 1.7 Å.

SetRadiiApproximation(value: int) -> bool

Set the radius approximation used to calculate overlap. The default is OEOverlapRadii_Carbon. Alternatives are defined in the OEOverlapRadii namespace.

SetScoreType(value: int) -> bool

Set the score type to be reported by this function. The default is OEScoreType_Tanimoto. Alternatives are defined in the OEScoreType namespace.