Schultz molecular topological index
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.
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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
Argument | Model of |
Molecule |
cdl::molecule |
Example
look other examples
Related Items
distance matrix
adjacency matrix
vertex degree
Gutman MTI
References
- Schultz, H.P. "Topological Organic Chemistry. 1. Graph theory and
topological indices of alkanes". J.Chem.Inf.Comp.Sci.; 29. 227-228. 1989
- 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