OEBoundLigandEntropy¶

unsigned OEBoundLigandEntropy(OEEntropyResults& res,
                              const OEChem::OEMolBase& protein,
                              const OEChem::OEMCMolBase& poses,
                              const OEBoundEntropyOptions& opts = OEBoundEntropyOptions())

unsigned OEBoundLigandEntropy(OEEntropyResults& res,
                              const OEBio::OEDesignUnit& du,
                              const unsigned int proteinMask,
                              const OEChem::OEMCMolBase& poses,
                              const OEBoundEntropyOptions& opts = OEBoundEntropyOptions())

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¶

unsigned OELigandEntropy(OEEntropyResults& res,
                         const OEChem::OEMCMolBase& ensemble,
                         const OELigandEntropyOptions& opts = OELigandEntropyOptions())

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.