public void TestNewLonePair_IAtom()
{
IChemObjectBuilder builder = RootObject.Builder;
ILonePair lonePair = builder.NewLonePair(builder.NewAtom());
Assert.IsNotNull(lonePair);
}
public void TestDontDeleteSingleElectrons()
{
var atomCon = builder.NewAtomContainer();
// make two molecules; one with an LonePair, the other with a SingleElectron
var mol1 = builder.NewAtomContainer();
var atom1 = builder.NewAtom("C");
mol1.Atoms.Add(atom1);
var lp1 = builder.NewLonePair(atom1);
mol1.LonePairs.Add(lp1);
// mol2
var mol2 = builder.NewAtomContainer();
var atom2 = builder.NewAtom("C");
mol2.Atoms.Add(atom2);
var se2 = builder.NewSingleElectron(atom2);
mol2.SingleElectrons.Add(se2);
atomCon.Add(mol1);
atomCon.Add(mol2);
// now partition
var moleculeSet = ConnectivityChecker.PartitionIntoMolecules(atomCon).ToReadOnlyList();
Assert.IsNotNull(moleculeSet);
Assert.AreEqual(2, moleculeSet.Count);
Assert.IsTrue(ConnectivityChecker.IsConnected(moleculeSet[0]));
Assert.IsTrue(ConnectivityChecker.IsConnected(moleculeSet[1]));
// make sure
Assert.AreEqual(1, moleculeSet[0].Atoms.Count);
Assert.AreEqual(1, moleculeSet[0].GetElectronContainers().Count());
Assert.AreEqual(1, moleculeSet[1].Atoms.Count);
Assert.AreEqual(1, moleculeSet[1].GetElectronContainers().Count());
// we don't know which partition contains the LP and which the electron
Assert.IsTrue(moleculeSet[0].GetConnectedSingleElectrons(
moleculeSet[0].Atoms[0]).Count() == 0 ||
moleculeSet[1].GetConnectedSingleElectrons(
moleculeSet[1].Atoms[0]).Count() == 0);
Assert.IsTrue(moleculeSet[0].GetConnectedLonePairs(
moleculeSet[0].Atoms[0]).Count() == 0 ||
moleculeSet[1].GetConnectedLonePairs(
moleculeSet[1].Atoms[0]).Count() == 0);
}