OEFreeFormConfResults

class OEFreeFormConfResults

Container for conformer free-energy calculation results produced by OEFreeFormConf and OEFreeFormConfAdvanced.

Constructors

OEFreeFormConfResults() -> OEFreeFormConfResults
OEFreeFormConfResults(argMol: OEMol) -> OEFreeFormConfResults
OEFreeFormConfResults(argRes: OEFreeFormConfResults) -> OEFreeFormConfResults

Default and copy constructors. The first variation of the constructor populates the object by extracting the corresponding tagged values from the molecule.

GetConfResult

GetConfResult(argConf: int) -> OESingleConfResult

Returns the OESingleConfResult object corresponding to the specified conformer index.

GetLowestdGConfIdx

GetLowestdGConfIdx() -> int

Returns the conformer index corresponding to the lowest dG.

GetLowestRelEneConfIdx

GetLowestRelEneConfIdx() -> int

Returns the conformer index corresponding to the lowest relative energy.

GetNumUniqueConfs

GetNumUniqueConfs() -> int

Returns the number of the unique conformations in the ensemble.

PrintTxt

PrintTxt(argStream: oeostream, argMolName: str) -> None

Prints the results in plain text format in the provided output filestream.

PrintCsv

PrintCsv(argStream: oeostream, argMolName: str) -> None

Prints the results in comma separated values (CSV) format in the provided output filestream.

GetResultsForConformations

GetResultsForConformations() -> Iterable[OESingleConfResult]

Returns the iterator whose elements are OESingleConfResult objects for the ensemble of unique conformations.

GetTemperature

GetTemperature() -> float

Returns temperature for which calculations have been performed.

GetTotalEntropy

GetTotalEntropy() -> float

Returns estimated molar solution entropy for the input compound.