public void GetAutomorphismPartitionTest()
{
string acpString = "C0C1C2C3C4C5C6C7C8C9 0:1(2),1:2(1),2:3(2),3:4(1),"
+ "4:5(2),5:6(1),6:7(2),7:8(1),8:9(2),5:9(1),0:9(1)";
IAtomContainer ac = AtomContainerPrinter.FromString(acpString, builder);
BondDiscretePartitionRefiner refiner = new BondDiscretePartitionRefiner();
Partition autP = refiner.GetAutomorphismPartition(ac);
Partition expected = Partition.FromString("0|1|2|3|4|5|6|7|8|9|10");
Assert.AreEqual(expected, autP);
}
public void TestBiphenyl()
{
IAtomContainer mol = TestMoleculeFactory.MakeBiphenyl();
AtomContainerManipulator.PercieveAtomTypesAndConfigureAtoms(mol);
Aromaticity.CDKLegacy.Apply(mol);
Assert.IsNotNull(mol, "Created molecule was null");
BondDiscretePartitionRefiner refiner = new BondDiscretePartitionRefiner();
refiner.Refine(mol);
Partition autP = refiner.GetAutomorphismPartition();
Assert.AreEqual(4, autP.Count, "Wrong number of equivalent classes");
Partition expected = Partition.FromString("0,5,7,12|1,4,8,11|2,3,9,10|6");
Assert.AreEqual(expected, autP, "Wrong class assignment");
}