public void TestBasicInvariantsPhenol() { var m = Smi("OC1=CC=CC=C1"); long[] exp = new long[] { 541697, 836352, 819969, 819969, 819969, 819969, 819969 }; long[] act = Canon.BasicInvariants(m, ToAdjList(m)); Assert.IsTrue(Compares.AreEqual(exp, act)); }
public void TestBasicInvariants_ethanol() { var m = Smi("CCO"); long[] exp = new long[] { 1065731, 1082114, 541697 }; long[] act = Canon.BasicInvariants(m, ToAdjList(m)); Assert.IsTrue(Compares.AreEqual(exp, act)); }