OEEntropyResults

class OEEntropyResults

Container for entropy estimation results returned by OELigandEntropy and OEBoundLigandEntropy.

Constructors

OEEntropyResults() -> OEEntropyResults
OEEntropyResults(arg2: OEEntropyResults) -> OEEntropyResults

Default and copy constructors.

GetTotalEntropy in J/(mol K).

double GetTotalEntropy() const

Returns the value of total ligand entropy.

GetConfigurationalEntropy

GetConfigurationalEntropy() -> float

Returns the value of configurational entropy in J/(mol K).

GetTranslationalEntropy

GetTranslationalEntropy() -> float

Returns the value of translational entropy in J/(mol K).

GetVibrationalRotationalEntropy

GetVibrationalRotationalEntropy() -> float

Returns a sum of vibrational and rotational entropy in J/(mol K).

GetSolvationEntropy

GetSolvationEntropy() -> float

Returns the value of solvation entropy in J/(mol K).

SetResults

SetResults([]: float, nterms: int = 4) -> None

Allows to set the OEEntropyResults <OESz_OEEntropyResults> object with numeric values of entropy components by passing a pointer to the array of doubles in the following order: data[0]: total entropy, data[1] = translational entropy, data[2] = rotvib entropy and data[3]: solvation entropy