/// <summary>
/// Check whether a set of atoms in an <see cref="IAtomContainer"/> is connected.
/// </summary>
/// <param name="atomContainer">The <see cref="IAtomContainer"/> to be check for connectedness</param>
/// <returns>true if the <see cref="IAtomContainer"/> is connected</returns>
public static bool IsConnected(IAtomContainer atomContainer)
{
// with one atom or less, we define it to be connected, as there is no
// partitioning needed
if (atomContainer.Atoms.Count < 2)
{
return(true);
}
var cc = new ConnectedComponents(GraphUtil.ToAdjList(atomContainer));
return(cc.NumberOfComponents == 1);
}
public void Main()
{
var container = TestMoleculeFactory.MakeBenzene();
#region
int[][] g = GraphUtil.ToAdjList(container);
ConnectedComponents cc = new ConnectedComponents(g);
int[] components = cc.GetComponents();
for (int v = 0; v < g.Length; v++)
{
Console.WriteLine(components[v]);
}
#endregion
}
/// <summary>
/// Partitions the atoms in an <see cref="IAtomContainer"/> into covalently connected components.
/// </summary>
/// <param name="container">The <see cref="IAtomContainer"/> to be partitioned into connected components, i.e. molecules</param>
/// <returns>A MoleculeSet.</returns>
// @cdk.dictref blue-obelisk:graphPartitioning
public static IChemObjectSet <IAtomContainer> PartitionIntoMolecules(IAtomContainer container)
{
var cc = new ConnectedComponents(GraphUtil.ToAdjList(container));
return(PartitionIntoMolecules(container, cc.GetComponents()));
}
