public void AllOf()
{
IntSet one = IntSet.AllOf(4, 2);
Assert.IsFalse(one.Contains(0));
Assert.IsFalse(one.Contains(1));
Assert.IsTrue(one.Contains(2));
Assert.IsFalse(one.Contains(3));
Assert.IsTrue(one.Contains(4));
Assert.IsFalse(one.Contains(5));
}
public void Furan()
{
Graph g = Graph.FromSmiles("o1cccc1");
IntSet s = IntSet.AllOf(1, 2, 3, 4); // exclude the oxygen
Matching m = Matching.CreateEmpty(g);
MaximumMatching.Maximise(g, m, 0, s);
Assert.IsTrue(Compares.AreOrderLessDeepEqual(
new[] { Tuple.Of(1, 2), Tuple.Of(3, 4) },
m.GetMatches()));
}
[TestMethod()] public void Simple_augment_subset()
{
Graph g = Graph.FromSmiles("cccc");
Matching m = Matching.CreateEmpty(g);
m.Match(1, 2);
// no vertex '3' matching can not be improved
MaximumMatching.Maximise(g, m, 2, IntSet.AllOf(0, 1, 2));
Assert.IsTrue(Compares.AreOrderLessDeepEqual(
new[] { Tuple.Of(1, 2) },
m.GetMatches()));
}
[TestMethod()] public void Imidazole()
{
Graph g = Graph.FromSmiles("[nH]1ccnc1");
Matching m = Matching.CreateEmpty(g);
MaximumMatching.Maximise(g,
m,
0,
IntSet.AllOf(1, 2, 3, 4)); // not the 'nH'
Assert.IsTrue(Compares.AreOrderLessDeepEqual(
new[] { Tuple.Of(1, 2), Tuple.Of(3, 4) },
m.GetMatches()));
}
public void Quinone_subset()
{
Graph g = Graph.FromSmiles("Oc1ccc(o)cc1");
// mocks the case where the oxygen atoms are already double bonded - we
// therefore don't include those of the adjacent carbons in the vertex
// subset to be matched
Matching m = Matching.CreateEmpty(g);
MaximumMatching.Maximise(g, m, 0, IntSet.AllOf(2, 3, 6, 7));
Assert.IsTrue(Compares.AreOrderLessDeepEqual(
new[] {
Tuple.Of(2, 3),
Tuple.Of(6, 7),
},
m.GetMatches()));
}