CDL descriptors: Simple ramification number

Simple ramification number

Descriptor Category : topological
c++ entity: functor

Description

Molecular descriptor proposed by Araujo and De La Penha. This index is similar to the quadratic index. It was observed that the difference sigmav(i) - sigma(i) = pi(i) + n(i) provides a quantitative measure of the potential of the atom for intermolecular interaction and reaction; being sigmav and sigma the valence vertex degree and vertex degree respectively, pi(i) the number of pi electrons of atom i, and n(i) the number of lone pairs.

Prototype

  template <class Molecule>
  struct simple_ramification_number : 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_ramification_number<M>   SRI;
std::cout << "Simple ramification index of my mol: ";
std::cout << SRI(mol) << '\n';