Morphochem

Local dipole index

CDL descriptor
Descriptor Category : charge descriptors
c++ entity: functor

Description

A molecular descriptor calculated as the average of the charge differences over all i-j bonded atom pairs:

 

Equation 1:Autocorrelation function

 

Where B is the number of bonds.

Prototype 

  template <class Molecule>
  struct local_dipole_index : std::unary_function<Molecule,typename Molecule::calc_type> {

    result_type operator()(const Molecule& m) {

  };

Where defined

morpho/cdl/descriptors/charge_descriptors.hpp

Namespace

morpho::cdl

Inherits from

std::unary_function<Molecule,typename Molecule::calc_type>

Arguments

ArgumentModel of
Molecule cdl::molecule

Example

Related Items

topological charge index

References

  1. Todeschini, R.; Consonni, V. "Handbook of Molecular Descriptors". Wiley-VCH, Methods and Principles in Medicinal Chemistry. Volume 11. 2000.

Copyright (c) Vladimir Josef Sykora and Morphochem AG 2003