Source code:
@Grab(group='org.openscience.cdk', module='cdk-bundle', version='2.8')
import org.openscience.cdk.interfaces.*;
import org.openscience.cdk.templates.*;
import org.openscience.cdk.*;
IAtom atom1 = new Atom("C")
IAtom atom2 = new Atom("C")
IAtom atom3 = new Atom("O")
IBond bond1 = new Bond(atom1, atom2, IBond.Order.SINGLE);
IBond bond2 = new Bond(atom2, atom3, IBond.Order.SINGLE);
IAtomContainer ethanol = new AtomContainer();
ethanol.addAtom(atom1);
ethanol.addAtom(atom2);
ethanol.addAtom(atom3);
ethanol.addBond(bond1);
ethanol.addBond(bond2);
benzene = MoleculeFactory.makeBenzene();
fingerprinter = new SimpleFingerprinter();
println "ethanol: " + fingerprinter.getFingerprint(ethanol)
println "benzene: " + fingerprinter.getFingerprint(benzene)
Output:
ethanol: {1, 3}
benzene: {1}