C# (CSharp) BondManipulator.GetSingleBondEquivalentSum Exemples

Exemple #1

        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);
        }