C# (CSharp) NCDK.Geometries.CIP CIPTool.Label示例

示例#1

文件： CIPToolTest.cs 项目： roddickchen/NCDK

        public void Label()
        {
            var container = CDK.SmilesParser.ParseSmiles("C/C=C/[C@@H](C)C(/C)=C(/C)C[C@H](C)O");

            CIPTool.Label(container);
            Assert.AreEqual("R", container.Atoms[3].GetCIPDescriptor());
            Assert.AreEqual("S", container.Atoms[10].GetCIPDescriptor());
            Assert.AreEqual("E", container.GetBond(container.Atoms[1], container.Atoms[2]).GetCIPDescriptor());
            Assert.AreEqual("Z", container.GetBond(container.Atoms[5], container.Atoms[7]).GetCIPDescriptor());
        }