OEOverlapResults

struct OEOverlapResults

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

The OEOverlapResults class defines the following public methods:

• GetColorScore

• GetColorTanimoto

• GetColorTversky

• GetFitColorTversky

• GetFitSelfColor

• GetFitSelfOverlap

• GetFitTversky

• GetFitTverskyCombo

• GetOverlap

• GetRefColorTversky

• GetRefSelfColor

• GetRefSelfOverlap

• GetRefTversky

• GetRefTverskyCombo

• GetTanimoto

• GetTanimotoCombo

• GetTversky

Constructors

OEOverlapResults()
OEOverlapResults(const OEOverlapResults&)

Default and copy constructors.

operator=

OEOverlapResults &operator=(const OEOverlapResults &)

GetColorScore

float GetColorScore() const

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

GetColorTanimoto

float GetColorTanimoto() const

Returns the color tanimoto.

GetColorTversky

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

Returns the color tversky with the specified alpha and beta.

GetFitColorTversky

float GetFitColorTversky() const

Returns the color tversky with beta = 0.95.

GetFitSelfColor

float GetFitSelfColor() const

Returns the self color score for the fit molecule.

GetFitSelfOverlap

float GetFitSelfOverlap() const

Returns the self shape overlap for the fit molecule.

GetFitTversky

float GetFitTversky() const

Returns the shape tversky with beta = 0.95.

GetFitTverskyCombo

float GetFitTverskyCombo() const

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

GetOverlap

float GetOverlap() const

Returns the shape overlap between the reference and the fit.

GetRefColorTversky

float GetRefColorTversky() const

Returns the color tversky with alpha = 0.95.

GetRefSelfColor

float GetRefSelfColor() const

Returns the self color score for the reference object.

GetRefSelfOverlap

float GetRefSelfOverlap() const

Returns the self shape overlap for the reference object.

GetRefTversky

float GetRefTversky() const

Returns the shape tversky with alpha = 0.95.

GetRefTverskyCombo

float GetRefTverskyCombo() const

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

GetTanimoto

float GetTanimoto() const

Returns the shape tanimoto.

GetTanimotoCombo

float GetTanimotoCombo() const

Returns the sum of shape tanimoto and color tanimoto.

GetTversky

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

Returns the shape tversky with the specified alpha and beta.