OEShapeOptions¶
class OEShapeOptions
This class provides an interface to setup options required for OEShapeFunc calculations.
- The OEShapeOptions class defines the following public methods:
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() constGets 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.