public static void RemoveAtomAndConnectedElectronContainers(IReactionSet set, IAtom atom)
{
foreach (var reaction in set)
{
ReactionManipulator.RemoveAtomAndConnectedElectronContainers(reaction, atom);
}
}
public void TestRemoveAtomAndConnectedElectronContainers_IReaction_IAtom()
{
var builder = ChemObjectBuilder.Instance;
IReaction reaction = builder.NewReaction();
IAtomContainer mol = builder.NewAtomContainer();
mol.Atoms.Add(builder.NewAtom("C"));
mol.Atoms.Add(builder.NewAtom("C"));
mol.AddBond(mol.Atoms[0], mol.Atoms[1], BondOrder.Single);
Assert.AreEqual(2, mol.Atoms.Count);
Assert.AreEqual(1, mol.Bonds.Count);
reaction.Reactants.Add(mol);
reaction.Reactants.Add(builder.NewAtomContainer());
reaction.Reactants.Add(builder.NewAtomContainer());
reaction.Products.Add(builder.NewAtomContainer());
reaction.Products.Add(builder.NewAtomContainer());
ReactionManipulator.RemoveAtomAndConnectedElectronContainers(reaction, mol.Atoms[0]);
Assert.AreEqual(1, mol.Atoms.Count);
Assert.AreEqual(0, mol.Bonds.Count);
}
