Morphochem

Topological radius and diameter

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

Description

The vertex or atom eccentricity of a molecular graph is the maximum value entry of the i row of the distance matrix. The topological radius is defined as the minimum atom eccentricity, and the topological diameter as the maximum atom accentricity.

Prototype 

  template <class Molecule>
  struct topological_radius : std::unary_function<Molecule, size_t> {

    result_type operator()(typename boost::call_traits<argument_type>::param_type m);

  };

  template <class Molecule>
  struct topological_diameter : std::unary_function<Molecule, size_t> {

    result_type operator()(typename boost::call_traits<argument_type>::param_type 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

Related Items

graph distance index
polarity number
eccentricity

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