void Main()
{
IAtomContainer someMolecule = null;
{
#region 1
IAtomContainer ac = someMolecule; // get an atom container somehow
AtomDiscretePartitionRefiner refiner = new AtomDiscretePartitionRefiner();
PermutationGroup autG = refiner.GetAutomorphismGroup(ac);
foreach (var automorphism in autG.GenerateAll())
{
// do something with the permutation
}
#endregion
}
{
#region 2
IAtomContainer ac = someMolecule; // get an atom container somehow
AtomDiscretePartitionRefiner refiner = new AtomDiscretePartitionRefiner();
if (refiner.IsCanonical(ac))
{
// do something with the atom container
}
#endregion
}
{
IAtomContainer ac = someMolecule;
#region 3
AtomDiscretePartitionRefiner refiner = new AtomDiscretePartitionRefiner();
refiner.Refine(ac);
bool isCanon = refiner.IsCanonical();
PermutationGroup autG = refiner.GetAutomorphismGroup();
#endregion
}
}
public void AllTest()
{
int size = 4;
PermutationGroup group = PermutationGroup.MakeSymN(size);
var all = group.GenerateAll();
Assert.AreEqual(Factorial(size), all.Count);
}
