CDL descriptors | polarity number

Polarity number

Descriptor Category : topological
c++ entity: functor

Description

The polarity number p, is also called the Wiener polarity number, and represent the number of pair of graph vertices which are separated by three edges. p = 3f. [Platt]
Is assumed that the polarity number account for the flexibility of acyclic structures, p being equal to the number of bonds where free rotations can take place. Moreover, it relates to the steric properties of molecules.

Prototype

  template <class Molecule>
  struct polarity_number : std::unary_function<Molecule,size_t> {

    result_type operator()(const Molecule& 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::polarity_number<M>    PN;
std::cout << "Polarity number of my mol: ";
std::cout << PN(mol) << '\n';