public void TestAromaticity() { IAtomContainer molecule = TestMoleculeFactory.MakeBenzene(); foreach (var bond in molecule.Bonds) { bond.IsAromatic = true; } IAtomContainer roundTrippedMol = CMLRoundTripTool.RoundTripMolecule(convertor, molecule); var bonds = roundTrippedMol.Bonds; double orderSum = BondManipulator.GetSingleBondEquivalentSum(bonds); foreach (var bond in bonds) { Assert.IsTrue(bond.IsAromatic); } Assert.AreEqual(9.0, orderSum, 0.001); }