Beispiel #1
0
        public void TestC7H16Isomers()
        {
            IAtomContainer         c7H16A  = AbstractSignatureTest.MakeC7H16A();
            IAtomContainer         c7H16B  = AbstractSignatureTest.MakeC7H16B();
            IAtomContainer         c7H16C  = AbstractSignatureTest.MakeC7H16C();
            SignatureQuotientGraph qGraphA = new SignatureQuotientGraph(c7H16A, 1);
            SignatureQuotientGraph qGraphB = new SignatureQuotientGraph(c7H16B, 1);
            SignatureQuotientGraph qGraphC = new SignatureQuotientGraph(c7H16C, 1);

            CheckParameters(qGraphA, 4, 7, 1);
            CheckParameters(qGraphB, 4, 5, 0);
            CheckParameters(qGraphC, 4, 7, 1);
        }