OEEstimateSolvFreeEnergy

bool OEEstimateSolvFreeEnergy(OEFreeFormSolvResults& results,
                              OEChem::OEMolBase& dst,
                              const OEChem::OEMCMolBase& src,
                              const OEFreeFormSolvOptions& opts)

Estimates the Gibbs energy of solvation, according to the algorithm described in the theory section. Function returns true if the calculation was successful, false otherwise. Results are accessible from the results object (see OEFreeFormSolvResults). The second parameter returns the molecule representing the structure selected by the algorithm for solvation calculation. Third and fourth arguments are the input molecule and an object containing user options (see OEFreeFormSolvOptions) respectively.