/// <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); }