This class represents OEFreeFormConf.
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
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
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.
The restricted conformers of the molecule for which to estimate the restriction energies. The estimated restriction energies are tagged on conformers on return.
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
OEFreeFormReturnCode namespace. A failure is returned when no
matches are found.
Contains the conformers that are found on return. The found conformers are added to any existing conformers.
Ensemble of conformers to search from.
Reference conformer used for searching.
Functor defining the similarity condition.