OEShapeOptions¶

class OEShapeOptions


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

The OEShapeOptions class defines the following public methods:

Constructors¶

OEShapeOptions()
OEShapeOptions(const OEShapeOptions&)


Default and copy constructors.

operator=¶

OEShapeOptions &operator=(const OEShapeOptions &)


GetCarbonRadius¶

double GetCarbonRadius() const


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

GetRadiiApproximation¶

unsigned int GetRadiiApproximation() const


Gets the current value of the radii approximation.

GetScoreType¶

unsigned int GetScoreType() const


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

SetCarbonRadius¶

void SetCarbonRadius(double cradius)


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

SetRadiiApproximation¶

void SetRadiiApproximation(unsigned int type)


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

SetScoreType¶

void SetScoreType(unsigned int type)


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