// @cdk.bug 1632610 public void TestCycloButene() { var mol = parser.ParseSmiles("C=CC=C"); BODRIsotopeFactory.Instance.ConfigureAtoms(mol); AddImplicitHydrogens(mol); var structures = VicinitySampler.Sample(mol); var count = 0; foreach (var temp in structures) { Assert.IsNotNull(temp); Assert.IsTrue(ConnectivityChecker.IsConnected(temp)); Assert.AreEqual(mol.Atoms.Count, temp.Atoms.Count); count++; } Assert.AreEqual(1, count); }
public void TestVicinitySampler_sample() { IAtomContainer mol = TestMoleculeFactory.MakeEthylPropylPhenantren(); BODRIsotopeFactory.Instance.ConfigureAtoms(mol); AddImplicitHydrogens(mol); var structures = VicinitySampler.Sample(mol); var count = 0; foreach (var temp in structures) { Assert.IsNotNull(temp); Assert.IsTrue(ConnectivityChecker.IsConnected(temp)); Assert.AreEqual(mol.Atoms.Count, temp.Atoms.Count); count++; } Assert.AreEqual(37, count); }