CDL descriptors: Total structure connectivity index

Total structure connectivity index

Descriptor Category : topological
c++ entity: functor

Description

Is a connectivity index accounting for all the atoms in the graph [Needham 1988]. Is calculated as : Xt = (PROD(sigma(i)))^-1/2, where sigma is the vertex degree of atom i.

Prototype

Has an overloaded operator(): when the simple topological index is provided, and when is not.

  template 
  struct total_struct_conectivity_indx : std::unary_function {

    result_type operator()(argument_type  simple_topological_indx);

    result_type operator()(const Molecule&  m);
  };

Where defined

morpho/cdl/descriptors/topological.hpp

Namespace

morpho::cdl

Inherits from

std::unary_function<size_t,typename Molecule::calc_type>

Arguments

Argument	Model of
`simple topological index`	`size_t`

For the first version, and

Argument	Model of
`Molecule`	`morpho::cdl`

For the second version.

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::total_struct_conectivity_indx<M>   TSCI;
std::cout << "Total structure connectivity index of my mol: ";
std::cout << TSCI(mol) << '\n';