public void Furan()
{
Graph g = Graph.FromSmiles("O1C=CC=C1");
AllCycles d = AllCycles.DaylightModel(g);
Assert_AreEqual(d.aromatic, new bool[] { true, true, true, true, true });
}
public void Thiophene()
{
Graph g = Graph.FromSmiles("[S]1[CH]=[CH][CH]=[CH]1");
AllCycles d = AllCycles.DaylightModel(g);
Assert_AreEqual(d.aromatic, new bool[] { true, true, true, true, true });
}
public void Pyridine_n_oxide_charge_sep()
{
Graph g = Graph.FromSmiles("[O-][N+]1=[CH][CH]=[CH][CH]=[CH]1");
AllCycles d = AllCycles.DaylightModel(g);
Assert_AreEqual(d.aromatic, new bool[] { false, true, true, true, true, true, true });
}
private static void Test(string org, string exp, int lim)
{
Graph g = Graph.FromSmiles(org);
Graph h = AllCycles.DaylightModel(g, lim).AromaticForm();
Assert.AreEqual(h.ToSmiles(), exp);
}
public void Cyclopenta_b_azepine()
{
Graph g = Graph.FromSmiles("[CH]1=[CH][C]2=[N][CH]=[CH][CH]=[CH][C]2=[CH]1");
AllCycles d = AllCycles.DaylightModel(g);
Assert_AreEqual(d.aromatic, new bool[] { true, true, true, true, true, true, true, true, true, true });
}
public void Sp2_oxygen_cation()
{
Graph g = Graph.FromSmiles("[CH]1[NH+]=[CH][C]2=[CH][CH]=[CH][O+]12");
AllCycles d = AllCycles.DaylightModel(g);
Assert_AreEqual(d.aromatic, new bool[] { false, false, false, false, false, false, false, false });
}
public void Openeye_comparison_5()
{
Graph g = Graph.FromSmiles("[NH]1[C]2=[CH][CH]=[C]1[CH]=[C]3[CH]=[CH][C]([CH]=[C]4[NH][C]([CH]=[CH]4)=[CH][C]5=[N][C]([CH]=[CH]5)=[CH]2)=[N]3");
AllCycles d = AllCycles.DaylightModel(g);
Assert_AreEqual(d.aromatic, new bool[] { true, true, true, true, true, true, true, true, true, true, true, true, true, true, true, true, true, true, true, true, true, true, true, true, });
}
public void Porphyrin()
{
Graph g = Graph.FromSmiles("C1=CC=2C=C3C=CC(C=C4C=CC(C=C5C=CC(C=C1N2)=N5)=N4)=N3");
AllCycles d = AllCycles.DaylightModel(g);
Assert_AreEqual(d.aromatic, new bool[] { true, true, true, true, true, true, true, true, true, true, true, true, true, true, true, true, true, true, true, true, true, true, true, true, });
}
public void Test()
{
Graph g = Graph.FromSmiles("[CH2]=[C]1[CH]=[CH][N](=[CH2])=[CH]1");
AllCycles d = AllCycles.DaylightModel(g);
Assert_AreEqual(d.aromatic, new bool[] { false, false, true, true, true, true, true, true });
}
public void Noroborane()
{
Graph g = Graph.FromSmiles("[CH2]=[C]1[C]2=[CH][CH]=[C]1[N]=[CH]2");
AllCycles d = AllCycles.DaylightModel(g);
Assert_AreEqual(d.aromatic, new bool[] { false, false, true, true, true, true, true, true });
}
public void Dimethylidenecyclohexadiene()
{
Graph g = Graph.FromSmiles("[CH2]=[C]1[CH]=[CH][C](=[CH2])[CH]=[CH]1");
AllCycles d = AllCycles.DaylightModel(g);
Assert_AreEqual(d.aromatic, new bool[] { false, true, true, true, true, false, true, true });
}
public void Trioxanetrione()
{
Graph g = Graph.FromSmiles("[O]1[O][O][C](=[O])[C](=[O])[C](=[O])1");
AllCycles d = AllCycles.DaylightModel(g);
Assert_AreEqual(d.aromatic, new bool[] { true, true, true, true, false, true, false, true, false });
}
public void Cyclohexa_g_chromen_6_one()
{
Graph g = Graph.FromSmiles("[O]=[C]1[CH]=[CH][CH]=[C]2[CH]=[C]3[O][CH]=[CH][CH]=[C]3[CH]=[C]12");
AllCycles d = AllCycles.DaylightModel(g);
Assert_AreEqual(d.aromatic, new bool[] { false, true, true, true, true, true, true, true, true, true, true, true, true, true, true, });
}
public void Cyclodocosaundecaene()
{
Graph g = Graph.FromSmiles("[CH]=1[CH]=[CH][CH]=[CH][CH]=[CH][CH]=[CH][CH]=[CH][CH]=[CH][CH]=[CH][CH]=[CH][CH]=[CH][CH]=[CH][CH]1");
AllCycles d = AllCycles.DaylightModel(g);
Assert_AreEqual(d.aromatic, new bool[] { true, true, true, true, true, true, true, true, true, true, true, true, true, true, true, true, true, true, true, true, true, true, });
}
public void Cyclopentadienyl_anion()
{
Graph g = Graph.FromSmiles("[CH-]1[CH]=[CH][CH]=[CH]1");
AllCycles d = AllCycles.DaylightModel(g);
Assert_AreEqual(d.aromatic, new bool[] { true, true, true, true, true });
}
/// <summary>
/// Delocalise a kekulé graph representation to one with <i>aromatic</i>
/// bonds. The original graph remains unchanged.
/// TODO: more explanation
/// </summary>
/// <returns>aromatic representation</returns>
public Graph IsAromatic()
{
// note Daylight use SSSR - should update and use that by default but
// provide the AllCycles method
try
{
return(AllCycles.DaylightModel(this).AromaticForm());
}
catch (ArgumentException)
{
// too many cycles - use a simpler model which only allows rings of
// size 6 (catches fullerenes)
return(AllCycles.DaylightModel(this, 6).AromaticForm());
}
}
