OERestrictionEnergyResult

class OERestrictionEnergyResult

Container for restriction energy results for a single conformer.

Constructors

OERestrictionEnergyResult() -> OERestrictionEnergyResult
OERestrictionEnergyResult(argRes: OERestrictionEnergyResult) -> OERestrictionEnergyResult
OERestrictionEnergyResult(argConf: Union[OEGraphMol,OEMol,OEQMol]) -> OERestrictionEnergyResult

Default and copy constructors.

GetGlobalStrain

GetGlobalStrain() -> float

Returns the global strain (in kcal/mol) associated with this conformer, due to being restricted.

GetLocalStrain

GetLocalStrain() -> float

Returns the local strain (in kcal/mol) associated with this conformer, due to being restricted.