@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());
}
