コード例 #1
0
  @Test
  public void testfp2() throws Exception {
    SmilesParser parser = new SmilesParser(NoNotificationChemObjectBuilder.getInstance());
    IFingerprinter printer = new MACCSFingerprinter();

    IMolecule mol1 = parser.parseSmiles("CC(N)CCCN");
    IMolecule mol2 = parser.parseSmiles("CC(N)CCC");
    IMolecule mol3 = parser.parseSmiles("CCCC");

    AtomContainerManipulator.percieveAtomTypesAndConfigureAtoms(mol1);
    AtomContainerManipulator.percieveAtomTypesAndConfigureAtoms(mol2);
    AtomContainerManipulator.percieveAtomTypesAndConfigureAtoms(mol3);

    CDKHueckelAromaticityDetector.detectAromaticity(mol1);
    CDKHueckelAromaticityDetector.detectAromaticity(mol2);
    CDKHueckelAromaticityDetector.detectAromaticity(mol3);

    BitSet bs1 = printer.getFingerprint(mol1);
    BitSet bs2 = printer.getFingerprint(mol2);
    BitSet bs3 = printer.getFingerprint(mol3);

    Assert.assertFalse(bs1.get(124));
    Assert.assertFalse(bs2.get(124));
    Assert.assertFalse(bs3.get(124));

    Assert.assertFalse(FingerprinterTool.isSubset(bs1, bs2));
    Assert.assertTrue(FingerprinterTool.isSubset(bs2, bs3));
  }
コード例 #2
0
 @Test
 public void getsize() throws Exception {
   IFingerprinter printer = new MACCSFingerprinter();
   Assert.assertEquals(166, printer.getSize());
 }
コード例 #3
0
 @Test
 public void testGetSize() throws java.lang.Exception {
   IFingerprinter fingerprinter = new ShortestPathFingerprinter(512);
   Assert.assertNotNull(fingerprinter);
   Assert.assertEquals(512, fingerprinter.getSize());
 }