/// <summary>
/// Returns the largest (number of atoms) ring set in a molecule
/// </summary>
/// <param name="ringSystems">RingSystems of a molecule</param>
/// <returns>The largestRingSet</returns>
public static IRingSet GetLargestRingSet(IEnumerable <IRingSet> ringSystems)
{
IRingSet largestRingSet = null;
int atomNumber = 0;
IAtomContainer container = null;
foreach (var ringSystem in ringSystems)
{
container = RingSetManipulator.GetAllInOneContainer(ringSystem);
if (atomNumber < container.Atoms.Count)
{
atomNumber = container.Atoms.Count;
largestRingSet = ringSystem;
}
}
return(largestRingSet);
}
public void TestGetAllInOneContainer_IRingSet()
{
IAtomContainer ac = RingSetManipulator.GetAllInOneContainer(ringset);
Assert.AreEqual(10, ac.Atoms.Count);
}