public void TestFingerprint() { var parser = CDK.SmilesParser; IFingerprinter printer = new GraphOnlyFingerprinter(); IBitFingerprint bs1 = printer.GetBitFingerprint(parser.ParseSmiles("C=C-C#N")); IBitFingerprint bs2 = printer.GetBitFingerprint(parser.ParseSmiles("CCCN")); Assert.AreEqual(bs1, bs2); }
public void TestFingerPrint() { IFingerprinter printer = new GraphOnlyFingerprinter(); IAtomContainer mol1 = CreateMolecule(molecule_test_2); IAtomContainer mol2 = CreateMolecule(ethanolamine); Assert.IsTrue(new UniversalIsomorphismTester().IsSubgraph(mol1, mol2), "SubGraph does NOT match"); BitArray bs1 = printer.GetBitFingerprint((IAtomContainer)mol1.Clone()).AsBitSet(); BitArray bs2 = printer.GetBitFingerprint((IAtomContainer)mol2.Clone()).AsBitSet(); Assert.IsTrue(FingerprinterTool.IsSubset(bs1, bs2), "Subset (with fingerprint) does NOT match"); // Match OK Debug.WriteLine("Subset (with fingerprint) does match"); }