CDL descriptors: Superdentic index

Superdentic index

Descriptor Category : topological
c++ entity: functor

Description

Molecular descriptor derived from the h-depleted molecular graph and proposed to enhance the role of terminal vertices in QSAR and QSPR studies [Gupta, et al.] It is calculated from the pendent matrix, which is a submatrix of the distance matrix with A rows and a number m of columns corresponding to the number of terminal vertices. The index is calculated as the square root of the sum of the products of the non-cero row elements (the topological distances d) in the pendent matrix.

**Equation 1:** Superdentic index.

Prototype

  template <class Molecule>
  struct superpendentic_index : std::unary_function<Molecule,typename Molecule::calc_type> {

    result_type operator()(const Molecule& m);

  };

Where defined

morpho/cdl/descriptors/topological.hpp

Namespace

morpho::cdl

Inherits from

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

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::superpendentic_index<M>    SI;
std::cout << "Superdentic index of my mol: ";
std::cout << SI(mol) << '\n';