OECoulombicAtomPotentials

bool OECoulombicAtomPotentials(const OEChem::OEMolBase& mol, float D,
                               float* apot)

Calculates the Coulombic atom potentials with the dielectric constant D and fills the float array apot with the values. apot should be of length N, where N is the number of atoms. The molecule must have 3D coordinates and partial charges assigned.