Exemple #1
0
        public void BondStereoTransUnspec()
        {
            var mol = new QueryAtomContainer();

            Assert.IsTrue(Smarts.Parse(mol, "C/?C=C/C"));
            Assert.AreEqual("C/C=C/?C", Smarts.Generate(mol));
            // not cis same as trans/unspec
            mol.RemoveAllElements();
            Assert.IsTrue(Smarts.Parse(mol, "C/C=C!\\C"));
            Assert.AreEqual("C/C=C/?C", Smarts.Generate(mol));
        }
        public void BondStereoCisUnspec()
        {
            var mol = new QueryAtomContainer(null);

            Assert.IsTrue(Smarts.Parse(mol, "C/C=C\\?C"));
            Assert.AreEqual("C/C=C\\?C", Smarts.Generate(mol));
            // not trans same as cis/unspec
            mol.RemoveAllElements();
            Assert.IsTrue(Smarts.Parse(mol, "C/C=C!/C"));
            Assert.AreEqual("C/C=C\\?C", Smarts.Generate(mol));
        }