OEEstimateConfFreeEnergiesΒΆ

bool OEEstimateConfFreeEnergies(OEFreeFormConfResults& results,
                                OEChem::OEMCMolBase& moldst,
                                const OEChem::OEMCMolBase& molsrc,
                                const OEFreeFormConfOptions& opts)

Warning

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. Function returns true if the calculation was successful, false otherwise. Results are accessible from the results object (see 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 OEFreeFormConfOptions).