OEShapeOptions

class OEShapeOptions

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

The OEShapeOptions class defines the following public methods:

• GetCarbonRadius

• GetRadiiApproximation

• GetScoreType

• SetCarbonRadius

• SetRadiiApproximation

• SetScoreType

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

bool SetCarbonRadius(double cradius)

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

SetRadiiApproximation

bool 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

bool 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.