/// <summary> Converts a RingSet to an AtomContainer.
///
/// </summary>
/// <param name="ringSet"> The RingSet to be converted.
/// </param>
/// <returns> The AtomContainer containing the bonds and atoms of the ringSet.
/// </returns>
public static IAtomContainer convertToAtomContainer(IRingSet ringSet)
{
IRing ring = (IRing)ringSet.getAtomContainer(0);
if (ring == null)
{
return(null);
}
IAtomContainer ac = ring.Builder.newAtomContainer();
for (int i = 0; i < ringSet.AtomContainerCount; i++)
{
ring = (IRing)ringSet.getAtomContainer(i);
for (int r = 0; r < ring.getBondCount(); r++)
{
IBond bond = ring.getBondAt(r);
if (!ac.contains(bond))
{
for (int j = 0; j < bond.AtomCount; j++)
{
ac.addAtom(bond.getAtomAt(j));
}
ac.addBond(bond);
}
}
}
return(ac);
}
private void getBondsInRing(IAtomContainer mol, IRing ring, int[] bonds)
{
for (int i = 0; i < ring.getBondCount(); i++)
{
int m = mol.getBondNumber(ring.getBondAt(i));
bonds[m] = 1;
}
}
private void getBondsInRing(IAtomContainer mol, IRing ring, int[] bonds)
{
for (int i = 0; i < ring.getBondCount(); i++)
{
int m = mol.getBondNumber(ring.getBondAt(i));
bonds[m] = 1;
}
}