OECalculateCoulombicBinding

float OECalculateCoulombicBinding(const OEChem::OEMolBase& protein,
                                  const OEChem::OEMolBase& ligand,
                                  float dielectric)

Returns the analytic binding energy in kT for the ligand and protein in the specified dielectric using Coulomb’s Law. Both protein and ligand must have 3D coordinates and partial charges assigned.