CDL descriptors: distance matrix

Distance matrix

Descriptor Category : topological
c++ entity: member

Description

The distance matrix by itself is not regarded as a descriptor, but is employed in the calculation of a variety of them, for example the Schultz molecular topological index. It summarizes in matrix form the topological distance information between all the atom pairs. The topological distance dij is the number of edges in the shortest path between vertices vi and vj. If the bond does not exist, a value of 0 is assigned to that position.

Prototype

look example

Where defined

morpho/cdl/molecule/properties/molecule_props.hpp

Namespace

morpho::cdl

Inherits from

No inheritance

Arguments

Example

// suppose you're streaming a mol format from the stdin:
// and you want to get a const reference to the distance matrix:
typedef molecule<>                M;
morpho::cdl::nail_juice<M>             j;
morpho::cdl::get_juice_from_stream(std::cin, j, 0, sdf_formatT());
M   mol(j);
const MolProperty<distance_matrixS,M>& DM = MolProperty<distance_matrixS,M>::get(mol);
for (int i=0; i<DM.size1(); ++i) {
  for (int j=0; j<DM.size2(); ++j) {
    std::cout << DM(i,j) << '\t';
  }
  std::cout << '\n';
}