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.
OEBestOverlayScore()
OEBestOverlayScore(const OEBestOverlayScore&)
Default and copy constructors.
OEBestOverlayScore &operator=(const OEBestOverlayScore&)
unsigned int GetRefConfIdx() const
Returns the conformer index of the reference conformer.
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.
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.
bool Transform(OEChem::OEMolBase&) const
bool Transform(OEChem::OEConfBase&) const
Transforms the molecule to optimized overlay position.