public void TestGetSize() { var fingerprinter = new SignatureFingerprinter(); Assert.IsNotNull(fingerprinter); Assert.AreEqual(-1, fingerprinter.Length); }
public override void TestGetCountFingerprint() { var fingerprinter = new SignatureFingerprinter(0); var sp = CDK.SmilesParser; var mol = sp.ParseSmiles("O(NC)CC"); ICountFingerprint bitFP = fingerprinter.GetCountFingerprint(mol); Assert.IsNotNull(bitFP); Assert.AreNotSame(0, bitFP.Length); }
public override void TestGetRawFingerprint() { var fingerprinter = new SignatureFingerprinter(0); var sp = CDK.SmilesParser; var mol = sp.ParseSmiles("O(NC)CC"); var map = fingerprinter.GetRawFingerprint(mol); Assert.AreEqual(3, map.Count); var expectedPrints = new[] { "[O]", "[C]", "[N]" }; foreach (var print in expectedPrints) { Assert.IsTrue(map.ContainsKey(print)); } }