OESzybkiEnsembleResults

class OESzybkiEnsembleResults

Container for ensemble geometry optimization results.

Constructors

OESzybkiEnsembleResults() -> OESzybkiEnsembleResults
OESzybkiEnsembleResults(arg2: OESzybkiEnsembleResults) -> OESzybkiEnsembleResults

Default and copy constructors.

NumConfs

NumConfs() -> int

Returns the number of unique conformations in the ensemble.

GetTemperature

GetTemperature() -> float

Returns the temperature in K. This is a convenience method returning the same information as the method of the same name in the OESzybki class.

GetTotalEntropy

GetTotalEntropy() -> float

Returns the total entropy of the ligand in J/(mol K).

GetEntropicEnergy

GetEntropicEnergy() -> float

Returns the product of total entropy and temperature, \(ST\) in kcal/mol.

GetChargeType

GetChargeType() -> int

Returns the type of atomic partial charges used in entropy estimation. The returned type are is either OECharges_AM1BCCNoSymSPt or OECharges_NoOp.

GetConfigurationalEntropy

GetConfigurationalEntropy() -> float

Returns the ensemble configurational entropy. For gas-phase ligands that value is the same as the value returned by OESzybkiEnsembleResults.GetTotalEntropy. For solution ligands the configurational entropy made by translational-vibrational-rotational entropy, and for protein-bound ligands it represents vibrational entropy.

GetEnsembleLigSolvEntropy

GetEnsembleLigSolvEntropy() -> float

Returns the value of the ensemble solvation entropy for a ligand in solution. The method returns zero for gas-phase and protein-bound ligands.

GetEnsembleLigPartialSolvEntropy

GetEnsembleLigPartialSolvEntropy() -> float

Returns the value of solvation entropy for the protein-bound ligand partially exposed to solvent.

GetEnsembleProtDesolvEntropy

GetEnsembleProtDesolvEntropy() -> float

Returns the value of protein desolvation entropy upon ligand binding.

GetResultsForConformations

GetResultsForConformations() -> Iterable[OESzybkiResults]

Returns the iterator whose elements are OESzybkiResults objects for the ensemble of conformation members optimized during the entropy estimation. Data only for unique conformations are represented in the returned set.

HasEntropy

HasEntropy() -> bool

Returns true if the OESzybkiEnsembleResults object contains calculated entropy, false is returned otherwise.