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");
}