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 IsCanonical_FalseTest()
{
string acpString = "C0C1C2O3 0:1(2),0:3(1),1:2(1),2:3(1)";
IAtomContainer ac = AtomContainerPrinter.FromString(acpString, builder);
AtomDiscretePartitionRefiner refiner = new AtomDiscretePartitionRefiner();
Assert.IsFalse(refiner.IsCanonical(ac));
}
