OEBestOverlayScore

class OEBestOverlayScore : public OEOverlapResults

This class extends the OEOverlapResults to represent the results of a single overlay optimization between a reference and a fit object.

The following methods are publicly inherited from OEOverlapResults:

• GetColorScore

• GetColorTanimoto

• GetColorTversky

• GetFitColorTversky

• GetFitSelfColor

• GetFitSelfOverlap

• GetFitTversky

• GetFitTverskyCombo

• GetOverlap

• GetRefColorTversky

• GetRefSelfColor

• GetRefSelfOverlap

• GetRefTversky

• GetRefTverskyCombo

• GetTanimoto

• GetTanimotoCombo

• GetTversky

The OEBestOverlayScore class defines the following public methods:

• GetFitConfIdx

• GetRefConfIdx

• GetRotMatrix

• GetTranslation

• Transform

Constructors

OEBestOverlayScore() -> OEBestOverlayScore
OEBestOverlayScore(rhs: OEBestOverlayScore) -> OEBestOverlayScore

Default and copy constructors.

GetFitConfIdx

GetFitConfIdx() -> int

Returns the conformer index of the fit conformer.

GetRefConfIdx

GetRefConfIdx() -> int

Returns the conformer index of the reference conformer.

GetRotMatrix

GetRotMatrix(rmat: OEFloatArray) -> None

Returns the rotation matrix to be applied on the fit conformer to obtain the optimized overlay. Using the OpenEye convention, rotation should be applied before the translation.

GetTranslation

GetTranslation(trans: OEFloatArray) -> None

Returns the translation vector to be applied on the fit conformer to obtain the optimized overlay. Using the OpenEye convention, rotation should be applied before the translation.

Transform

Transform(mol: Union[OEGraphMol,OEMol,OEQMol]) -> bool
Transform(mol: OEConfBase) -> bool
Transform(grid: OEScalarGrid) -> bool

Transforms the molecule to the optimized overlay position.