public static IAtomContainer ResetFlags(IAtomContainer ac)
{
for (int f = 0; f < ac.Atoms.Count; f++)
{
ac.Atoms[f].IsVisited = false;
}
foreach (var ec in ac.GetElectronContainers())
{
ec.IsVisited = false;
}
return(ac);
}
public void TestSpinMultiplicity()
{
var mol = new AtomContainer();
Atom atom = new Atom("C");
mol.Atoms.Add(atom);
mol.SingleElectrons.Add(new SingleElectron(atom));
IAtomContainer roundTrippedMol = CMLRoundTripTool.RoundTripMolecule(convertor, mol);
Assert.AreEqual(1, roundTrippedMol.Atoms.Count);
Assert.AreEqual(1, roundTrippedMol.GetElectronContainers().Count());
IAtom roundTrippedAtom = roundTrippedMol.Atoms[0];
Assert.AreEqual(1, roundTrippedMol.GetConnectedSingleElectrons(roundTrippedAtom).Count());
}