KekulizeMolecule

How can I kekulise a molecule that has aromatic bonds

BALL offers a Kekuliser class to transform bonds with type "aromatic" to conjugated single and double bonds.

Please note: This class needs some cleanup!

#include<BALL/KERNEL/molecule.h>
#include <BALL/KERNEL/atom.h>
#include<BALL/STRUCTURE/kekulizer.h>
 
...
 Molecule molecule;
 System system;

 vector< vector< Atom * > > rings;
 // compute all rings 
 RingPerceptionProcessor rpp;
 rpp.calculateSSSR(rings, system);
 
 // compute all aromatic rings 
 AromaticityProcessor ap;
 ap.aromatizeSimple(rings);

 // based on rings compute vector< std::set< Atom * > > arings, rings;

 Kekuliser keku;
 keku.setAromaticRings(arings);
 keku.setRings(rings);
 keku.setup(&molecule);
 std::cout << "Number of unassigned bonds:" <<  keku.getUnassignedBonds().size() << std::endl;
 keku.clear();