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
OEROCSResult(argScore: OEBestOverlayScore, argFitMol: OEMol) -> OEROCSResult
OEROCSResult(argResult: OEROCSResult) -> OEROCSResult

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

AddScore

AddScore(argScore: OEBestOverlayScore, argFitMol: OEMol) -> None

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

GetOverlayConf

GetOverlayConf() -> OEGraphMol

Returns the best hit conformer in the overlaid state.

GetOverlayConfs

GetOverlayConfs() -> OEMol

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