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
OEOverlapResults(rhs: OEOverlapResults) -> OEOverlapResults

Default and copy constructors.

GetColorScore() -> float

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

GetColorTanimoto() -> float

Returns the color tanimoto.

GetColorTversky(alpha: float = 0.95, beta: float = 0.05) -> float

Returns the color tversky with the specified alpha and beta.

GetFitColorTversky() -> float

Returns the color tversky with beta = 0.95.

GetFitSelfColor() -> float

Returns the self color score for the fit molecule.

GetFitSelfOverlap() -> float

Returns the self shape overlap for the fit molecule.

GetFitTversky() -> float

Returns the shape tversky with beta = 0.95.

GetFitTverskyCombo() -> float

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

GetOverlap() -> float

Returns the shape overlap between the reference and the fit.

GetRefColorTversky() -> float

GetRefSelfColor() -> float

Returns the self color score for the reference object.

GetRefSelfOverlap() -> float

Returns the self shape overlap for the reference object.

GetRefTversky() -> float

Returns the shape tversky with alpha = 0.95.

GetRefTverskyCombo() -> float

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

GetTanimoto() -> float

Returns the shape tanimoto.

GetTanimotoCombo() -> float

Returns the sum of shape tanimoto and color tanimoto.

GetTversky(alpha: float = 0.95, beta: float = 0.05) -> float

Returns the shape tversky with the specified alpha and beta.