Пример #1
0
 /// <summary>
 /// Iterates over the rings in the ring set, and marks the ring
 /// aromatic if all atoms and all bonds are aromatic.
 /// </summary>
 /// <remarks>
 /// This method assumes that aromaticity perception has been done before hand.
 /// </remarks>
 /// <param name="ringset">The collection of rings</param>
 public static void MarkAromaticRings(IRingSet ringset)
 {
     foreach (var atomContainer in ringset)
     {
         RingManipulator.MarkAromaticRings((IRing)atomContainer);
     }
 }
Пример #2
0
        public void TestMarkAromaticRings()
        {
            IRing ring = new Ring(3, "C");

            Assert.IsNotNull(ring);
            RingManipulator.MarkAromaticRings(ring);
            Assert.IsFalse(ring.IsAromatic);

            foreach (var atom in ring.Atoms)
            {
                atom.IsAromatic = true;
            }
            RingManipulator.MarkAromaticRings(ring);
            Assert.IsFalse(ring.IsAromatic);

            foreach (var bond in ring.Bonds)
            {
                bond.IsAromatic = true;
            }
            RingManipulator.MarkAromaticRings(ring);
            Assert.IsTrue(ring.IsAromatic);
        }