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.
OEFreeFormConf() OEFreeFormConf(const OEFreeFormConfOptions&) OEFreeFormConf(const OEFreeFormConf&)
Default and copy constructors.
OEFreeFormConf& operator=(const OEFreeFormConf&)
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.
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 reutrned when no matches are found.