// @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);
}