OEBoundLigandEntropy

OEBoundLigandEntropy(res: OEEntropyResults,
                     protein: Union[OEGraphMol,OEMol,OEQMol],
                     poses: OEMol,
                     opts: OEBoundEntropyOptions = OEBoundEntropyOptions()) -> int
OEBoundLigandEntropy(res: OEEntropyResults, du: OEDesignUnit,
                     proteinMask: int, poses: OEMol,
                     opts: OEBoundEntropyOptions = OEBoundEntropyOptions()) -> int

Estimates entropy of a ligand bound in the rigid protein receptor. Returns error messages corresponding to the return codes defined in OESzybkiReturnCode namespace.

res: Instance or the results class from which numerical entropy values can be retrieved. OEEntropyResults.
protein: Protein receptor object.
du: In the second overloaded function, instead of a protein molecule, a design unit object is used. The advantage of this alternative method is a possibility of including cofactors, solvent and other molecules which are present in the
poses: Ensemble of poses for which ligand bound entropy will be estimated.
opts: The option that stores parameters for entropy estimation, in particular force field and charging method used to assigned partial charges to a ligand. OEBoundEntropyOptions.

OELigandEntropy

OELigandEntropy(res: OEEntropyResults, ensemble: OEMol,
                opts: OELigandEntropyOptions = OELigandEntropyOptions()) -> int

Estimates entropy of a free ligand in solution or in vacuum. Returns error messages corresponding to the return codes defined in OESzybkiReturnCode namespace.

res: Instance or the results class from which numerical entropy values can be retrieved. OEEntropyResults.
ensemble: Ensemble of conformations for which free ligand entropy will be estimated
opts: The option that stores parameters for entropy estimation, in particular force field and charging method used to assigned partial charges to a ligand. OELigandEntropyOptions.