private static ILigand[] LigandsMaker()
{
var ligand1 = new Ligand(molecule, new VisitedAtoms(), molecule.Atoms[1], molecule.Atoms[4]);
var ligand2 = new Ligand(molecule, new VisitedAtoms(), molecule.Atoms[1], molecule.Atoms[3]);
var ligand3 = new Ligand(molecule, new VisitedAtoms(), molecule.Atoms[1], molecule.Atoms[2]);
var ligand4 = new Ligand(molecule, new VisitedAtoms(), molecule.Atoms[1], molecule.Atoms[0]);
ligands = new ILigand[] { ligand1, ligand2, ligand3, ligand4 };
return(ligands);
}
private static IReadOnlyList <ILigand> MakeLigands()
{
molecule = smiles.ParseSmiles("ClC(Br)(I)[H]");
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]);
return(new ILigand[] { ligand1, ligand2, ligand3, ligand4 });
}
public void TestVisitedTracking()
{
var smiles = CDK.SmilesParser;
var molecule = smiles.ParseSmiles("ClC(Br)(I)[H]");
var ligand = new Ligand(molecule, new VisitedAtoms(), molecule.Atoms[1], molecule.Atoms[0]);
Assert.IsTrue(ligand.VisitedAtoms.IsVisited(molecule.Atoms[1]));
Assert.IsTrue(ligand.IsVisited(molecule.Atoms[1]));
Assert.IsFalse(ligand.VisitedAtoms.IsVisited(molecule.Atoms[0]));
Assert.IsFalse(ligand.IsVisited(molecule.Atoms[0]));
}
public void TestConstructorAndGetMethods()
{
var smiles = CDK.SmilesParser;
var molecule = smiles.ParseSmiles("ClC(Br)(I)[H]");
var ligand = new Ligand(molecule, new VisitedAtoms(), molecule.Atoms[1], molecule.Atoms[0]);
Assert.IsNotNull(ligand);
Assert.AreEqual(molecule, ligand.AtomContainer);
Assert.AreEqual(molecule.Atoms[1], ligand.CentralAtom);
Assert.AreEqual(molecule.Atoms[0], ligand.LigandAtom);
}