Morphochem

Schultz molecular topological index

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

Description

Descriptor derived from the adjacency matrix (A), the distance matrix (D), and the A-dimensional column vector v constituted by the vertex degree of the A atoms in the molecular graph.
The Schultz index is defined as:

 

Equation 1:Schultz MTI.

 

Prototype

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

    result_type operator()(const argument_type& m);

  };

Where defined

morpho/cdl/descriptors/topological.hpp

Namespace

morpho::cdl

Inherits from

std::unary_function<Molecule,size_t>

Arguments

ArgumentModel of
Molecule cdl::molecule

Example

look other examples

Related Items

distance matrix
adjacency matrix
vertex degree
Gutman MTI

References

  1. Schultz, H.P. "Topological Organic Chemistry. 1. Graph theory and topological indices of alkanes". J.Chem.Inf.Comp.Sci.; 29. 227-228. 1989
  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