예제 #1
0
        public void TestCage()
        {
            string expectedA = "[C]([C]([C]([C,4][C,3]([C,1]))[C]([C,5][C,3]))"
                               + "[C]([C,4]([C]([C,2][C,1]))[C]([C,2]([C,0])[C,6]))" + "[C]([C,5]([C]([C,0][C,1]))[C,6]([C,0])))";

            string expectedB = "[C]([C]([C]([C]([C,1]([C,0])[C,4])[C,5])[C,7]"
                               + "([C,4]([C,3])))[C]([C]([C,3]([C,0])[C,6])[C,7])" + "[C]([C,5]([C]([C,2][C,1]))[C,6]([C,2]([C,0]))))";
            IAtomContainer mol       = AbstractSignatureTest.MakeCage();
            string         signature = this.CanonicalStringFromMolecule(mol);

            Assert.AreEqual(expectedA, signature);
            string fullSignature = FullStringFromMolecule(mol);
            string fullExpected  = "8" + expectedA + " + 8" + expectedB;

            Assert.AreEqual(fullExpected, fullSignature);
        }