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(const OEBestOverlayScore&)

Default and copy constructors.

operator=

OEBestOverlayScore &operator=(const OEBestOverlayScore&)

GetFitConfIdx

unsigned int GetFitConfIdx() const

Returns the conformer index of the fit conformer.

GetRefConfIdx

unsigned int GetRefConfIdx() const

Returns the conformer index of the reference conformer.

GetRotMatrix

void GetRotMatrix(float*) const

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

void GetTranslation(float*) const

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

bool Transform(OEChem::OEMolBase&) const
bool Transform(OEChem::OEConfBase&) const
bool Transform(OESystem::OEScalarGrid) const;

Transforms the molecule to the optimized overlay position.