CDL descriptors | graph distance index

Graph distance index

Descriptor Category : topological
c++ entity: functor

Description

The graph distance count of nth order nf is defined as the total number of distances equal to n in the graph.
The graph distance code, is the ordered sequence of graph distance counts <1f, 2f, 3f,..., df>, where d is the topological diameter.
The graph distance index is defined as the squared sum of all graph distance counts:

**Equation 1:** Graph distance index.

Prototype

  template <class Molecule>
  struct graph_distance_index : 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,size_t>

Arguments

Argument	Model of
`Molecule`	`cdl::molecule`

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);
morpho::cdl::graph_distance_index<M>    GDI;
std::cout << "Graph distance index of my mol: ";
std::cout << GDI(mol) << '\n';