Esempi in C# (CSharp) per NCDK.Fingerprints AtomPairs2DFingerprinter.GetRawFingerprint

Esempio n. 1

File: AtomPairs2DFingerprintTest.cs Progetto: ch-hristov/NCDK

        public void IgnoredAtom()
        {
            var printer = new AtomPairs2DFingerprinter();
            var mol1    = parser.ParseSmiles("[Te]1cccc1");
            var map     = printer.GetRawFingerprint(mol1);

            Assert.IsTrue(map.ContainsKey("1_C_C"));
            Assert.IsTrue(map.ContainsKey("2_C_C"));
        }

Esempio n. 2

File: AtomPairs2DFingerprintTest.cs Progetto: ch-hristov/NCDK

        public void TestHalogen()
        {
            var printer = new AtomPairs2DFingerprinter();
            var mol1    = parser.ParseSmiles("Clc1ccccc1");
            var map     = printer.GetRawFingerprint(mol1);

            Assert.IsTrue(map.ContainsKey("1_X_C"));
            Assert.IsTrue(map.ContainsKey("1_Cl_C"));
            Assert.IsTrue(map.ContainsKey("2_X_C"));
            Assert.IsTrue(map.ContainsKey("2_Cl_C"));
            Assert.IsTrue(map.ContainsKey("3_X_C"));
            Assert.IsTrue(map.ContainsKey("3_Cl_C"));
            Assert.IsTrue(map.ContainsKey("4_X_C"));
            Assert.IsTrue(map.ContainsKey("4_Cl_C"));
        }