Morphochem

Barysz index

CDL descriptor
Descriptor Category : topological
c++ entity: functor

Description

The Barysz index is calculated applying the Ivanciuc-Balaban operator to the Barysz matrix.
The Ivanciuc-Balaban operator is defined as:

 

Equation 1:Ivanciuc-Balaban operator.

 

Where B is the number of bonds, C the number of rings, and R(M) is the row sum operator.

Prototype 

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

    result_type   operator()(const Molecule& m);

  };

Where defined

morpho/cdl/descriptors/topological.hpp

Namespace

morpho::cdl

Inherits from

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

Arguments

ArgumentModel of
Molecule cdl::molecule

Example 

same ol'story

Related Items

barysz matrix

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