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"); }