OEOverlapResults¶

struct OEOverlapResults

This class represents overlap calculation results between a reference and a fit object.

The OEOverlapResults class defines the following public methods:

Constructors¶

OEOverlapResults()
OEOverlapResults(const OEOverlapResults&)

Default and copy constructors.

OEOverlapResults &operator=(const OEOverlapResults &)

float GetColorScore() const

Returns the color score (overlap) between the reference and the fit.

float GetColorTanimoto() const

Returns the color tanimoto.

float GetColorTversky(float alpha = 0.95f, float beta = 0.05f) const

Returns the color tversky with the specified alpha and beta.

float GetFitColorTversky() const

Returns the color tversky with beta = 0.95.

float GetFitSelfColor() const

Returns the self color score for the fit molecule.

float GetFitSelfOverlap() const

Returns the self shape overlap for the fit molecule.

float GetFitTversky() const

Returns the shape tversky with beta = 0.95.

float GetFitTverskyCombo() const

Returns the sum of shape tversky with beta = 0.95, and the color tversky with beta = 0.95.

float GetOverlap() const

Returns the shape overlap between the reference and the fit.

float GetRefColorTversky() const

Returns the color tversky with alpha = 0.95.

float GetRefSelfColor() const

Returns the self color score for the reference object.

float GetRefSelfOverlap() const

Returns the self shape overlap for the reference object.

float GetRefTversky() const

Returns the shape tversky with alpha = 0.95.

float GetRefTverskyCombo() const

Returns the sum of shape tversky with alpha = 0.95, and color tversky with alpha = 0.95.

float GetTanimoto() const

Returns the shape tanimoto.

float GetTanimotoCombo() const

Returns the sum of shape tanimoto and color tanimoto.

float GetTversky(float alpha=0.95f, float beta=0.05f) const

Returns the shape tversky with the specified alpha and beta.