AdapterTest.java

import org.junit.Test;
import org.openscience.cdk.Atom;
import org.openscience.cdk.AtomContainer;
import org.openscience.cdk.CDKConstants;
import org.openscience.cdk.interfaces.IAtomContainer;
import org.openscience.cdk.interfaces.IBond;

import signature.chemistry.MoleculeSignature;


public class AdapterTest {
    
    @Test
    public void benzene() {
       IAtomContainer benzene = new AtomContainer();
       benzene.addAtom(new Atom("C"));
       benzene.addAtom(new Atom("C"));
       benzene.addAtom(new Atom("C"));
       benzene.addAtom(new Atom("C"));
       benzene.addAtom(new Atom("C"));
       benzene.addAtom(new Atom("C"));
       benzene.addBond(0, 1, IBond.Order.SINGLE);
       benzene.addBond(1, 2, IBond.Order.SINGLE);
       benzene.addBond(2, 3, IBond.Order.SINGLE);
       benzene.addBond(3, 4, IBond.Order.SINGLE);
       benzene.addBond(4, 5, IBond.Order.SINGLE);
       benzene.addBond(5, 0, IBond.Order.SINGLE);
       for (IBond bond : benzene.bonds()) {
           bond.setFlag(CDKConstants.ISAROMATIC, true);
       }
       
       signature.chemistry.Molecule mol = 
           CDKMoleculeSignatureAdapter.convert(benzene);
       MoleculeSignature molSig = new MoleculeSignature(mol);
       System.out.println(molSig.toCanonicalString());
    }

}