dpolfit.fitting.respdpol

Fit partial charges for typed polarizabilities

Functions

assign_polarizability(oemol, ...)
calc_desp(natom, qs, alphas, drjk, r_ij, r_ij3)	Calculate the ESP from induced dipoles of the molecule.
coulomb_scaling_oe(oemol[, coulomb14scale])
coulomb_scaling_rdkit(rdmol[, coulomb14scale])
fit(oerecord, polarizabilities, unit)
generate_paired_parameters(oemol[, tags])
pair_equivalent(pattern)	A function to pair related patterns together for use as constraints