bool OEEstimateConfFreeEnergies(OEFreeFormConfResults& results, OEChem::OEMCMolBase& moldst, const OEChem::OEMCMolBase& molsrc, const OEFreeFormConfOptions& opts)
This function should not be used on 32-bit platforms because the memory requirements are too high.
Estimates the Gibbs free energy to convert an ensemble of solution
conformations into a state where only a single specific conformation
is present as described in the theory section.
true if the calculation was successful,
otherwise. Results are accessible from the
OEFreeFormConfResults). The ensemble of unique
conformations is returned as a multiconformer molecule
moldst. The third argument represents the input molecule, and
the last one contains user selected options (see