17.3 Clique Search

Clique detection is a bounded common structure search. It is a useful search method in cases where common substructure(s) other than the maximum common substructure(s) need to be identified. The following example demonstrates clique search.

#include "oechem.h"
#include <iostream>

using namespace std;
using namespace OEChem;
using namespace OESystem;

int main()
{
  OEGraphMol m1,m2;

  OEParseSmiles(m1, "c1cc(O)c(O)cc1CCN");
  OEParseSmiles(m2, "c1c(O)c(O)c(Cl)cc1CCCBr");

  OECliqueSearch cs(m1,OEExprOpts::DefaultAtoms,OEExprOpts::DefaultBonds);
  cs.SetSaveRange(5);

  unsigned int count;
  OEIter<OEMatchBase> match;
  for (count=1,match = cs.Match(m2);match;++match,count++)
  {
    OEIter<OEMatchPair<OEAtomBase> > apr;

    cout << "Match " << count << ':' << endl;
    cout << "pattern atoms: ";
    for (apr = match->GetAtoms();apr;++apr)
      cout << apr->pattern->GetIdx() << ' ';
    cout << endl;

    cout << "target atoms:  ";
    for (apr = match->GetAtoms();apr;++apr)
      cout << apr->target->GetIdx() << ' ';
    cout << endl;
  }

  return 0;
}

The same molecules and expression options as the prior example are used, however, an iterator over all identified cliques is returned by the OECliqueSearch::Match method. The OECliqueSearch::SetSaveRange method bounds the search. In this case, cliques returned will only differ by five nodes relative to the maximum common substructure. The atom correspondences for each of the returned cliques are printed in the example program.

				OEChem - C++ Theory Manual Version 1.3.1

				OEChem - C++ Theory Manual Version 1.3.1