@Test public void getAromaticEdgeLabelTest() { IAtomContainer benzeneRing = builder.newInstance(IAtomContainer.class); for (int i = 0; i < 6; i++) { benzeneRing.addAtom(builder.newInstance(IAtom.class, "C")); } for (int i = 0; i < 6; i++) { IAtom a = benzeneRing.getAtom(i); IAtom b = benzeneRing.getAtom((i + 1) % 6); IBond bond = builder.newInstance(IBond.class, a, b); benzeneRing.addBond(bond); bond.setFlag(CDKConstants.ISAROMATIC, true); } MoleculeSignature molSignature = new MoleculeSignature(benzeneRing); System.out.println("" + molSignature.toFullString()); List<AbstractVertexSignature> signatures = molSignature.getVertexSignatures(); for (AbstractVertexSignature signature : signatures) { for (int i = 0; i < 6; i++) { Assert.assertEquals( "Failed for " + i, "p", ((AtomSignature) signature).getEdgeLabel(i, (i + 1) % 6)); } } }
@Test public void getSignatureForVertexTest() { Assert.assertNotNull(molSig.getVertexSignatures()); }