public virtual void Size_cyclophane_odd()
{
int[][] cyclophane_even = CyclophaneEven;
RelevantCycles relevant = new RelevantCycles(cyclophane_even);
Assert.AreEqual(3, relevant.Count());
}
public virtual void Size_anthracene()
{
int[][] anthracene = Anthracene;
RelevantCycles relevant = new RelevantCycles(anthracene);
Assert.AreEqual(3, relevant.Count());
}
public virtual void Size_napthalene()
{
int[][] napthalene = Naphthalene;
RelevantCycles relevant = new RelevantCycles(napthalene);
Assert.AreEqual(2, relevant.Count());
}
public virtual void Size_bicyclo()
{
int[][] bicyclo = Bicyclo;
RelevantCycles relevant = new RelevantCycles(bicyclo);
Assert.AreEqual(3, relevant.Count());
}
public virtual void Size_norbornane()
{
int[][] norbornane = Norbornane;
RelevantCycles relevant = new RelevantCycles(norbornane);
Assert.AreEqual(2, relevant.Count());
}
void Main()
{
{
#region
// using NCDK.Graphs.GraphUtil;
IAtomContainer m = TestMoleculeFactory.MakeAnthracene();
// compute on the whole graph
RelevantCycles relevant = new RelevantCycles(ToAdjList(m));
// it is much faster to compute on the separate ring systems of the molecule
int[][] graph = ToAdjList(m);
RingSearch ringSearch = new RingSearch(m, graph);
// all isolated cycles are relevant
foreach (int[] isolated in ringSearch.Isolated())
{
int[] path = Cycle(graph, isolated);
}
// compute the relevant cycles for each system
foreach (int[] fused in ringSearch.Fused())
{
int[][] subgraph = Subgraph(graph, fused);
RelevantCycles relevantOfSubgraph = new RelevantCycles(subgraph);
foreach (int[] path in relevantOfSubgraph.GetPaths())
{
// convert the sub graph vertices back to the super graph indices
for (int i = 0; i < path.Length; i++)
{
path[i] = fused[path[i]];
}
}
}
#endregion
}
{
IAtomContainer mol = null;
#region GetPaths
RelevantCycles relevant = new RelevantCycles(ToAdjList(mol));
// ensure the number is manageable
if (relevant.Count() < 100)
{
foreach (int[] path in relevant.GetPaths())
{
// process the path
}
}
#endregion
}
}