OECoulombicAtomPotentialsΒΆ
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.