/// <summary>
/// Convert to an identity template library.
/// </summary>
/// <returns>identity template library</returns>
internal IdentityTemplateLibrary ToIdentityTemplateLibrary()
{
var lib = IdentityTemplateLibrary.Empty();
foreach (var mol in templates)
{
lib.Add(AtomContainerManipulator.Anonymise(mol));
}
return(lib);
}
public void Store()
{
IdentityTemplateLibrary lib = IdentityTemplateLibrary.Empty();
lib.Add(IdentityTemplateLibrary.DecodeEntry("[C][C][O] 0, 1, 2, 3, 4, 5"));
lib.Add(IdentityTemplateLibrary.DecodeEntry("[C][C] 0, 1, 2, 3"));
using (var baos = new MemoryStream())
{
lib.Store(baos);
Assert.AreEqual(
"[C][C][O] |(0,1,;2,3,;4,5,)|\n[C][C] |(0,1,;2,3,)|\n",
Encoding.UTF8.GetString(baos.ToArray()));
}
}
public void AssignEthanolNoEntry()
{
IAtomContainer container = new AtomContainer();
container.Atoms.Add(new Atom("O"));
container.Atoms.Add(new Atom("C"));
container.Atoms.Add(new Atom("C"));
container.Atoms[0].ImplicitHydrogenCount = 0;
container.Atoms[1].ImplicitHydrogenCount = 0;
container.Atoms[2].ImplicitHydrogenCount = 0;
container.AddBond(container.Atoms[0], container.Atoms[1], BondOrder.Single);
container.AddBond(container.Atoms[1], container.Atoms[2], BondOrder.Single);
Assert.IsFalse(IdentityTemplateLibrary.Empty().AssignLayout(container));
}
public void AssignEthanol()
{
IAtomContainer container = new AtomContainer();
container.Atoms.Add(new Atom("O"));
container.Atoms.Add(new Atom("C"));
container.Atoms.Add(new Atom("C"));
container.Atoms[0].ImplicitHydrogenCount = 0;
container.Atoms[1].ImplicitHydrogenCount = 0;
container.Atoms[2].ImplicitHydrogenCount = 0;
container.AddBond(container.Atoms[0], container.Atoms[1], BondOrder.Single);
container.AddBond(container.Atoms[1], container.Atoms[2], BondOrder.Single);
IdentityTemplateLibrary lib = IdentityTemplateLibrary.Empty();
lib.Add(IdentityTemplateLibrary.DecodeEntry("OCC 4, 5, 2, 3, 0, 1"));
Assert.IsTrue(lib.AssignLayout(container));
Assert.AreEqual(4, container.Atoms[0].Point2D.Value.X, 0.01);
Assert.AreEqual(5, container.Atoms[0].Point2D.Value.Y, 0.01);
Assert.AreEqual(2, container.Atoms[1].Point2D.Value.X, 0.01);
Assert.AreEqual(3, container.Atoms[1].Point2D.Value.Y, 0.01);
Assert.AreEqual(0, container.Atoms[2].Point2D.Value.X, 0.01);
Assert.AreEqual(1, container.Atoms[2].Point2D.Value.Y, 0.01);
}