OEFreeFormSolvResults

class OEFreeFormSolvResults

Container for solvation free-energy results returned by OEEstimateSolvFreeEnergy.

Constructors

OEFreeFormSolvResults() -> OEFreeFormSolvResults
OEFreeFormSolvResults(ffr: OEFreeFormSolvResults) -> OEFreeFormSolvResults

Default and copy constructors.

GetAtomicPotentials

GetAtomicPotentials(apot: OEDoubleVector) -> None

Fills the vector passed as an arguments with calculated atomic potentials. Each calculated atomic potential is a sum of electrostatic and hydrophobic contributions.

GetElectrostaticSolvationFreeEnergy

GetElectrostaticSolvationFreeEnergy() -> float

Returns electrostatic part of solvation free energy after calling OEEstimateSolvFreeEnergy function.

GetHydrophobicSolvationFreeEnergy

GetHydrophobicSolvationFreeEnergy() -> float

Returns hydrophobic part of solvation free energy after calling OEEstimateSolvFreeEnergy function.

GetReturnCode

GetReturnCode() -> int

Returns one of the values defined in the OEFreeFormReturnCode namespace.

GetSolvationFreeEnergy

GetSolvationFreeEnergy() -> float

Returns total Gibbs free energy of hydration for the input compound after calling OEEstimateSolvFreeEnergy function.

GetWarnings

GetWarnings(warnings: OEUIntVector) -> None

Fills the vector passed as an argument with warning codes relevant to the calculation performed. When no warnings are generated the returned vector is empty.