public void OddEvenElementPartitionTest() { IAtomContainer ac = MakeAtomContainer("CNCNCN"); Partition expected = Partition.FromString("0,2,4|1,3,5"); AtomRefinable refinable = new AtomRefinable(ac); Partition elPartition = refinable.GetInitialPartition(); Assert.AreEqual(expected, elPartition); }
public void DisorderedElementPartitionTest() { IAtomContainer ac = MakeAtomContainer("NNNNCCCCOOOO"); Partition expected = Partition.FromString("4,5,6,7|0,1,2,3|8,9,10,11"); AtomRefinable refinable = new AtomRefinable(ac); Partition elPartition = refinable.GetInitialPartition(); Assert.AreEqual(expected, elPartition); }
public void GetElementPartitionTest() { string acpString = "C0N1C2P3C4N5"; Partition expected = Partition.FromString("0,2,4|1,5|3"); IAtomContainer ac = AtomContainerPrinter.FromString(acpString, builder); AtomRefinable refinable = new AtomRefinable(ac); Partition elPartition = refinable.GetInitialPartition(); Assert.AreEqual(expected, elPartition); }