Morphochem

Xu index

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

Description

Descriptor based on the adjacency matrix and distance matrix. Is defined as:

 

Equation 1:Xu index.

 

Where delta is the vertex degree, and alpha is the valence vertex degree.

Prototype 

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

    result_type operator()(const argument_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

distance matrix
adjacency matrix

References

  1. Ren. B. "A new Topological Index for QSPR of Alkanes". J.Chem.Inf.Comp.Sci., 39. 139-143. 1999.
  2. 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