Morphochem

Vertex distance degree

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

Description

The vertex distance degree is the row sum of the distance matrix: SUM[j=1,A](di,j). Where A is the number of vertices.

Prototype

  template <class UblasMatrix>
  size_t
  vertex_distance_degree(const UblasMatrix& dist_matrix, size_t vrtx);

Where defined

morpho/cdl/descriptors/topological.hpp

Namespace

morpho::cdl

Inherits from

Function, no inheritance.

Arguments

ArgumentModel of
dist_matrix supports operator(i,j) to access the elements of the matrix
vertex size_t

Example

// suppose you're streaming a mol format from the stdin:
typedef desc_molecular_properties<>   desc_mol_props_t;
typedef boost::property<mol_propsS, molecular_properties<>,
  boost::property<descriptors_mol_propsS, desc_mol_props_t> > descr_props_t;
typedef molecule<double,descr_props_t>    M;
morpho::cdl::nail_juice<M>             j;
morpho::cdl::get_juice_from_stream(std::cin, j, 0, sdf_formatT());
M   mol(j);
std::cout << "vertex distance degree of first atom ";
std::cout << vertex_distance_degree(MolProperty<distance_matrixS,M>::get(mol), *mol.vertices().first) << '\n'; 

Related Items



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