OEProteinLigandOptResults

class OEProteinLigandOptResults

This class provides results of optimization of a single conformer of a molecule, obtained from OEFixedProteinLigandOptimizer and OEFlexProteinLigandOptimizer calculations.

The OEProteinLigandOptResults class defines the following public methods:

• GetReturnCode

• GetInitialEnergies

• GetFinalEnergies

• GetLigandRMSD

• GetProteinRMSD

• GetTotalRMSD

Constructors

OEProteinLigandOptResults() -> OEProteinLigandOptResults
OEProteinLigandOptResults(arg2: OEProteinLigandOptResults) -> OEProteinLigandOptResults

Default and copy constructors.

GetReturnCode

GetReturnCode() -> int

Returns the calculation return code, defined in OESzybkiReturnCode namespace.

GetInitialEnergies

GetInitialEnergies() -> OEComplexEnergies

Returns initial energies of the protein-ligand system, before optimization.

GetFinalEnergies

GetFinalEnergies() -> OEComplexEnergies

Returns final energies of the protein-ligand system, after optimization.

GetLigandRMSD

GetLigandRMSD() -> float

Returns the RMSD between the initial and final conformations of the ligand.

GetProteinRMSD

GetProteinRMSD() -> float

Returns the RMSD between the initial and final conformations of the protein.

GetTotalRMSD

GetTotalRMSD() -> float

Returns the RMSD between the initial and final conformations of the protein-ligand complex.