public void AromaticBenzene()
{
Graph g = new Graph(6);
g.AddAtom(AtomImpl.AromaticSubset.Carbon);
g.AddAtom(AtomImpl.AromaticSubset.Carbon);
g.AddAtom(AtomImpl.AromaticSubset.Carbon);
g.AddAtom(AtomImpl.AromaticSubset.Carbon);
g.AddAtom(AtomImpl.AromaticSubset.Carbon);
g.AddAtom(AtomImpl.AromaticSubset.Carbon);
g.AddEdge(new Edge(0, 1, Bond.Implicit));
g.AddEdge(new Edge(1, 2, Bond.Implicit));
g.AddEdge(new Edge(2, 3, Bond.Implicit));
g.AddEdge(new Edge(3, 4, Bond.Implicit));
g.AddEdge(new Edge(4, 5, Bond.Implicit));
g.AddEdge(new Edge(5, 0, Bond.Implicit));
Graph h = new ImplicitToExplicit().Apply(g);
Assert.AreNotSame(h, g);
for (int u = 0; u < h.Order; u++)
{
foreach (var e in h.GetEdges(u))
{
Assert.AreEqual(Bond.Aromatic, e.Bond);
}
}
}
public void KekuleBenzene()
{
Graph g = new Graph(6);
g.AddAtom(AtomImpl.AliphaticSubset.Carbon);
g.AddAtom(AtomImpl.AliphaticSubset.Carbon);
g.AddAtom(AtomImpl.AliphaticSubset.Carbon);
g.AddAtom(AtomImpl.AliphaticSubset.Carbon);
g.AddAtom(AtomImpl.AliphaticSubset.Carbon);
g.AddAtom(AtomImpl.AliphaticSubset.Carbon);
g.AddEdge(new Edge(0, 1, Bond.Implicit));
g.AddEdge(new Edge(1, 2, Bond.Double));
g.AddEdge(new Edge(2, 3, Bond.Implicit));
g.AddEdge(new Edge(3, 4, Bond.Double));
g.AddEdge(new Edge(4, 5, Bond.Implicit));
g.AddEdge(new Edge(5, 0, Bond.Double));
Graph h = new ImplicitToExplicit().Apply(g);
Assert.AreNotSame(h, g);
Assert.IsTrue(Compares.AreOrderLessDeepEqual(
new[] {
new Edge(0, 1, Bond.Single),
new Edge(0, 5, Bond.Double)
},
h.GetEdges(0)));
Assert.IsTrue(Compares.AreOrderLessDeepEqual(
new[] {
new Edge(1, 0, Bond.Single),
new Edge(1, 2, Bond.Double)
},
h.GetEdges(1)));
Assert.IsTrue(Compares.AreOrderLessDeepEqual(
new[] {
new Edge(2, 1, Bond.Double),
new Edge(2, 3, Bond.Single)
},
h.GetEdges(2)));
Assert.IsTrue(Compares.AreOrderLessDeepEqual(
new[] {
new Edge(3, 2, Bond.Single),
new Edge(3, 4, Bond.Double)
},
h.GetEdges(3)));
Assert.IsTrue(Compares.AreOrderLessDeepEqual(
new[] {
new Edge(4, 3, Bond.Double),
new Edge(4, 5, Bond.Single)
},
h.GetEdges(4)));
Assert.IsTrue(Compares.AreOrderLessDeepEqual(
new[] {
new Edge(5, 0, Bond.Double),
new Edge(5, 4, Bond.Single)
},
h.GetEdges(5)));
}
static void Transform(string smi, string exp)
{
ImplicitToExplicit ite = new ImplicitToExplicit();
ToTrigonalTopology ttt = new ToTrigonalTopology();
ExplicitToImplicit eti = new ExplicitToImplicit();
Assert.AreEqual(exp, Generator
.Generate(eti.Apply(ttt.Apply(ite.Apply(Parser.Parse(smi))))));
}
public void AromaticType()
{
var mock_a = new Mock <IAtom>();
var mock_b = new Mock <IAtom>();
mock_a.Setup(n => n.IsAromatic()).Returns(true);
mock_b.Setup(n => n.IsAromatic()).Returns(true);
Assert.AreEqual(Bond.Aromatic, ImplicitToExplicit.Type(mock_a.Object, mock_b.Object));
}
static void Transform(string smi, int[] p, string exp)
{
ImplicitToExplicit ite = new ImplicitToExplicit();
FromTrigonalTopology ftt = new FromTrigonalTopology();
ExplicitToImplicit eti = new ExplicitToImplicit();
Assert.AreEqual(exp, Generator
.Generate(eti.Apply(ftt.Apply(ite.Apply(Parser.Parse(smi)
.Permute(p))))));
}
private void Transform(string input, string expected)
{
Graph g = Parser.Parse(input);
ImplicitToExplicit ite = new ImplicitToExplicit();
FromSubsetAtoms fsa = new FromSubsetAtoms();
ExplicitToImplicit eti = new ExplicitToImplicit();
string actual = Generator.Generate(eti.Apply(
fsa.Apply(
ite.Apply(g))));
Assert.AreEqual(expected, actual);
}
public void ToExplicitEdge_NonImplicitIdentity()
{
Graph g = new Graph(0);
foreach (var b in Bond.Values)
{
if (b != Bond.Implicit)
{
Edge e = new Edge(0, 1, Bond.Single);
Assert.AreSame(e, ImplicitToExplicit
.ToExplicitEdge(g, e));
}
}
}
public void ToExplicitEdge()
{
Graph g = new Graph(2);
var mock_u = new Mock <IAtom>();
var mock_v = new Mock <IAtom>();
mock_u.Setup(n => n.IsAromatic()).Returns(false);
mock_v.Setup(n => n.IsAromatic()).Returns(false);
g.AddAtom(mock_u.Object);
g.AddAtom(mock_v.Object);
Edge e = new Edge(0, 1, Bond.Implicit);
Assert.AreNotSame(e, ImplicitToExplicit.ToExplicitEdge(g, e));
Assert.AreEqual(new Edge(0, 1, Bond.Single), ImplicitToExplicit.ToExplicitEdge(g, e));
}