/// <summary> Labels the Atom's and Bond's in the AtomContainer using the a1, a2, b1, b2
/// scheme often used in CML.
///
/// </summary>
/// <seealso cref="createIDs(ISetOfAtomContainers)">
/// </seealso>
public virtual void createIDs(IAtomContainer container)
{
if (tabuList == null)
{
tabuList = AtomContainerManipulator.getAllIDs(container);
}
if (container.ID == null)
{
moleculeCount++;
while (tabuList.Contains("m" + moleculeCount))
{
moleculeCount++;
}
container.ID = "m" + moleculeCount;
}
IAtom[] atoms = container.Atoms;
for (int i = 0; i < atoms.Length; i++)
{
IAtom atom = atoms[i];
if (atom.ID == null)
{
atomCount++;
while (tabuList.Contains("a" + atomCount))
{
atomCount++;
}
atoms[i].ID = "a" + atomCount;
}
}
IBond[] bonds = container.Bonds;
for (int i = 0; i < bonds.Length; i++)
{
IBond bond = bonds[i];
if (bond.ID == null)
{
bondCount++;
while (tabuList.Contains("b" + bondCount))
{
bondCount++;
}
bonds[i].ID = "b" + bondCount;
}
}
}
