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:
The following methods are publicly inherited from OEBestOverlayScore:
The OEROCSResult class defines the following public methods:

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 overlayed state.

GetOverlayConfs

const OEChem::OEMCMolBase& GetOverlayConfs() const

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