OEROCSResult

class OEROCSResult : public OEOverlapResults

This class extends the OEBestOverlayScore to represent the results of a single OEROCS calculation.

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 following methods are publicly inherited from OEBestOverlayScore:

• GetFitConfIdx

• GetRefConfIdx

• GetRotMatrix

• GetTranslation

• Transform

The OEROCSResult class defines the following public methods:

• AddScore

• GetOverlayConf

• GetOverlayConfs

Constructors

OEROCSResult()
OEROCSResult(const OEBestOverlayScore&, const OEChem::OEMCMolBase&);
OEROCSResult(const OEROCSResult&)

Default and copy constructors. The second constructor takes in an instance of a OEBestOverlayScore and the corresponding fit molecule.

operator=

OEROCSResult &operator=(const OEROCSResult&)

AddScore

void AddScore(const OEBestOverlayScore&, const OEChem::OEMCMolBase&)

Add a new conformer to the score. This method is useful for generating a multi-conformer OEROCSResult.

GetOverlayConf

const OEChem::OEMolBase& GetOverlayConf() const

Returns the best hit conformer in the overlaid state.

GetOverlayConfs

const OEChem::OEMCMolBase& GetOverlayConfs() const

Returns the best hit conformers in the overlaid state, for a multi-conformer result.