CDL descriptors: Simple topological index

Simple topological index

Descriptor Category : topological
c++ entity: functor

Description

The simple topological index S described by Narumi [1987] is a molecular descriptor that is calculated from the vertex degree (number of adjacent atoms) as: S = PROD[i=1 to A] vertex_degree(A). Where A is the number of atoms.

Prototype

  template <class Molecule>
  struct simple_topological_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::simple_topological_index<M>   STIOS;
std::cout << "Simple topological index of my mol: ";
std::cout << STIOS(mol) << '\n';