OEComplexEnergies

class OEComplexEnergies

This class provides energy components resulting from energy calculation for a protein-ligand complex.

The OEComplexEnergies class defines the following public methods:

• GetComplexSolvationEnergy

• GetDesolvationEnergy

• GetHostComponents

• GetHostEnergy

• GetHostSolvationEnergy

• GetInterComponents

• GetInterEnergy

• GetLigandComponents

• GetLigandEnergy

• GetLigandSolvationEnergy

• GetTotalEnergy

Constructors

OEComplexEnergies() -> OEComplexEnergies
OEComplexEnergies(arg2: OEComplexEnergies) -> OEComplexEnergies

Default and copy constructors.

GetComplexSolvationEnergy

GetComplexSolvationEnergy() -> float

Returns the solvation energy of the protein-ligand complex.

GetDesolvationEnergy

GetDesolvationEnergy() -> float

Returns the desolvation energy.

GetHostComponents

GetHostComponents() -> Iterable[OEFComponent]

Returns the intra-molecular energy components of the host (protein) molecule.

GetHostEnergy

GetHostEnergy() -> float

Returns the total intra-molecular energy of the host (protein) molecule.

GetHostSolvationEnergy

GetHostSolvationEnergy() -> float

Returns the solvation energy of the host (protein) molecule.

GetInterComponents

GetInterComponents() -> Iterable[OEFComponent]

Returns the inter-molecular energy components of the complex.

GetInterEnergy

GetInterEnergy() -> float

Returns the total inter-molecular energy.

GetLigandComponents

GetLigandComponents() -> Iterable[OEFComponent]

Returns the intra-molecular energy components of the ligand molecule.

GetLigandEnergy

GetLigandEnergy() -> float

Returns the total intra-molecular energy of the ligand molecule.

GetLigandSolvationEnergy

GetLigandSolvationEnergy() -> float

Returns the solvation energy of the ligand molecule.

GetTotalEnergy

GetTotalEnergy() -> float

Returns the total energy of the complex.