OEFreeFormConf¶

class OEFreeFormConf

This class represents OEFreeFormConf.

The OEFreeFormConf class defines high level interface for conformer Free Energies calculation. An advanced interface for conformer Free Energies is provided through the derived class OEFreeFormConfAdvanced. All the methods of OEFreeFormConf are also available through the OEFreeFormConfAdvanced class interface.

Constructors¶

OEFreeFormConf()
OEFreeFormConf(const OEFreeFormConfOptions&)
OEFreeFormConf(const OEFreeFormConf&)

Default and copy constructors.

operator=¶

OEFreeFormConf& operator=(const OEFreeFormConf&)

EstimateFreeEnergies¶

unsigned int EstimateFreeEnergies(OEChem::OEMCMolBase& mol) const
unsigned int EstimateFreeEnergies(OEChem::OEMCMolBase& mol, OEChem::OEMCMolBase& restrictedMol) const

Estimates the Gibbs free energy to convert an ensemble of solution conformations into a state where only a single specific conformation is present. Function returns a success or failure code as unsigned int from the OEFreeFormReturnCode namespace.

mol: Represents the input molecule to estimate the conformer free energies, and on return it is modified to represent the corresponding ensemble of solution conformers. The return ensemble also contains the estimated free energy components.
restrictedMol: The restricted conformers of the molecule for which to estimate the restriction energies. The estimated restriction energies are tagged on conformers on return.

FindSimilarConfs¶

unsigned int FindSimilarConfs(OEChem::OEMCMolBase& mol,
                              const OEChem::OEMCMolBase& ensemble,
                              const OEChem::OEConfBase& conf,
                              const OESystem::OEBinaryPredicate<OEChem::OEConfBase, OEChem::OEConfBase>& condition) const

Find similar conformers to the specified one from the given ensemble of conformers, based on condition provided. Function returns a success or failure code as unsigned int from the OEFreeFormReturnCode namespace. A failure is returned when no matches are found.

mol: Contains the conformers that are found on return. The found conformers are added to any existing conformers.
ensemble: Ensemble of conformers to search from.
conf: Reference conformer used for searching.
condition: Functor defining the similarity condition.