public void TestVersion() { Fingerprinter fpr = new Fingerprinter(1024, 7); fpr.SetPathLimit(2000); fpr.SetHashPseudoAtoms(true); string expected = "CDK-Fingerprinter/" + CDK.Version + " searchDepth=7 pathLimit=2000 hashPseudoAtoms=" + true.ToString(); Assert.AreEqual(expected, fpr.GetVersionDescription()); }
public void PseudoAtomFingerprintArom() { SmilesParser smipar = CDK.SmilesParser; string query = "*1cnccc1"; string indole = "n1cnccc1"; var queryMol = smipar.ParseSmiles(query); var indoleMol = smipar.ParseSmiles(indole); Fingerprinter fpr = new Fingerprinter(); BitArray fp1 = fpr.GetFingerprint(queryMol); BitArray fp2 = fpr.GetFingerprint(indoleMol); Assert.IsTrue(FingerprinterTool.IsSubset(fp2, fp1)); Assert.IsFalse(FingerprinterTool.IsSubset(fp1, fp2)); fpr.SetHashPseudoAtoms(true); BitArray fp3 = fpr.GetFingerprint(queryMol); BitArray fp4 = fpr.GetFingerprint(indoleMol); Assert.IsFalse(FingerprinterTool.IsSubset(fp4, fp3)); Assert.IsFalse(FingerprinterTool.IsSubset(fp3, fp4)); }