public Ligand(IAtomContainer container, VisitedAtoms visitedAtoms, IAtom centralAtom, IAtom ligandAtom)
{
this.container = container;
this.centralAtom = centralAtom;
this.ligandAtom = ligandAtom;
this.visitedAtoms = new VisitedAtoms();
this.visitedAtoms.Visited(visitedAtoms);
this.visitedAtoms.Visited(centralAtom);
}
public void TestOrder()
{
var molecule = smiles.ParseSmiles("CC(Br)([13C])[H]");
var ligands = new List <ILigand>();
var visitedAtoms = new VisitedAtoms();
ligands.Add(CIPTool.DefineLigand(molecule, visitedAtoms, 1, 4));
ligands.Add(CIPTool.DefineLigand(molecule, visitedAtoms, 1, 3));
ligands.Add(CIPTool.DefineLigand(molecule, visitedAtoms, 1, 2));
ligands.Add(CIPTool.DefineLigand(molecule, visitedAtoms, 1, 0));
ligands.Sort(new CIPLigandRule());
Assert.AreEqual("H", ligands[0].LigandAtom.Symbol);
Assert.AreEqual("C", ligands[1].LigandAtom.Symbol);
Assert.AreEqual("C", ligands[2].LigandAtom.Symbol);
Assert.AreEqual(13, ligands[2].LigandAtom.MassNumber.Value);
Assert.AreEqual("Br", ligands[3].LigandAtom.Symbol);
}
public void TestOrder()
{
VisitedAtoms visitedAtoms = new VisitedAtoms();
ILigand ligand1 = new Ligand(molecule, visitedAtoms, molecule.Atoms[1], molecule.Atoms[4]);
ILigand ligand2 = new Ligand(molecule, visitedAtoms, molecule.Atoms[1], molecule.Atoms[3]);
ILigand ligand3 = new Ligand(molecule, visitedAtoms, molecule.Atoms[1], molecule.Atoms[2]);
ILigand ligand4 = new Ligand(molecule, visitedAtoms, molecule.Atoms[1], molecule.Atoms[0]);
List <ILigand> ligands = new List <ILigand>
{
ligand1,
ligand2,
ligand3,
ligand4
};
ligands.Sort(new AtomicNumberRule());
Assert.AreEqual("H", ligands[0].LigandAtom.Symbol);
Assert.AreEqual("Cl", ligands[1].LigandAtom.Symbol);
Assert.AreEqual("Br", ligands[2].LigandAtom.Symbol);
Assert.AreEqual("I", ligands[3].LigandAtom.Symbol);
}
public void TestOrder()
{
var visitedAtoms = new VisitedAtoms();
var ligand1 = new Ligand(molecule, visitedAtoms, molecule.Atoms[1], molecule.Atoms[4]);
var ligand2 = new Ligand(molecule, visitedAtoms, molecule.Atoms[1], molecule.Atoms[3]);
var ligand3 = new Ligand(molecule, visitedAtoms, molecule.Atoms[1], molecule.Atoms[2]);
var ligand4 = new Ligand(molecule, visitedAtoms, molecule.Atoms[1], molecule.Atoms[0]);
var ligands = new List <ILigand>
{
ligand1,
ligand2,
ligand3,
ligand4
};
ligands.Sort(new MassNumberRule());
Assert.IsNotNull(ligands[0]);
Assert.AreEqual("H", ligands[0].LigandAtom.Symbol);
Assert.AreEqual("H", ligands[1].LigandAtom.Symbol);
Assert.AreEqual(2, ligands[1].LigandAtom.MassNumber.Value);
Assert.AreEqual("C", ligands[2].LigandAtom.Symbol);
Assert.AreEqual("C", ligands[3].LigandAtom.Symbol);
Assert.AreEqual(13, ligands[3].LigandAtom.MassNumber.Value);
}
public TerminalLigand(IAtomContainer container, VisitedAtoms visitedAtoms, IAtom centralAtom, IAtom ligandAtom)
: base(container, visitedAtoms, centralAtom, ligandAtom)
{
}
public ImplicitHydrogenLigand(IAtomContainer container, VisitedAtoms visitedAtoms, IAtom centralAtom)
: base(container, visitedAtoms, centralAtom, IMMUTABLE_HYDROGEN)
{
}
