public void TestConvertToAtomContainerIRingSet() { IAtomContainer molecule = TestMoleculeFactory.MakeAlphaPinene(); IRingSet ringSet = Cycles.FindSSSR(molecule).ToRingSet(); IAtomContainer ac = RingPartitioner.ConvertToAtomContainer(ringSet); Assert.AreEqual(7, ac.Atoms.Count); Assert.AreEqual(8, ac.Bonds.Count); }
public void TestPartitionIntoRings() { var azulene = TestMoleculeFactory.MakeAzulene(); var ringSet = Cycles.FindSSSR(azulene).ToRingSet(); var list = RingPartitioner.PartitionRings(ringSet); Assert.AreEqual(1, list.Count); var biphenyl = TestMoleculeFactory.MakeBiphenyl(); ringSet = Cycles.FindSSSR(biphenyl).ToRingSet(); list = RingPartitioner.PartitionRings(ringSet); Assert.AreEqual(2, list.Count); var spiro = TestMoleculeFactory.MakeSpiroRings(); ringSet = Cycles.FindSSSR(spiro).ToRingSet(); list = RingPartitioner.PartitionRings(ringSet); Assert.AreEqual(1, list.Count); }