MoleculeSignature extends AbstractGraphSignature { public List<Orbit> calculateOrbits() { List<Orbit> orbits = new ArrayList<Orbit>(); List<SymmetryClass> symmetryClasses = super.getSymmetryClasses(); for (SymmetryClass symmetryClass : symmetryClasses) { Orbit orbit = new Orbit(symmetryClass.getSignatureString(), -1); for (int atomIndex : symmetryClass) { orbit.addAtom(atomIndex); } orbits.add(orbit); } return orbits; } MoleculeSignature(IAtomContainer molecule);  MoleculeSignature(IAtomContainer molecule, int height); @Override /** {@inheritDoc} */ String signatureStringForVertex(int vertexIndex); @Override /** {@inheritDoc} */ String signatureStringForVertex(int vertexIndex, int height); @Override /** {@inheritDoc} */ AbstractVertexSignature signatureForVertex(int vertexIndex); List<Orbit> calculateOrbits(); static IAtomContainer fromSignatureString(String signatureString, IChemObjectBuilder coBuilder); String toCanonicalSignatureString(int height);  }
@Test public void calculateOrbitsTest() { Assert.assertEquals(1, molSig.calculateOrbits().size()); }