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:

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. With 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. With OpenEye convention, rotation should be applied before the translation.

Transform¶

bool Transform(OEChem::OEMolBase&) const
bool Transform(OEChem::OEConfBase&) const

Transforms the molecule to optimized overlay position.