Exemplo n.º 1
0
 @Test
 public void testCalculateMissingHydrogens_Aromatic() throws Exception {
   IAtomContainer pyrrole = MoleculeFactory.makePyrrole();
   IAtom n = pyrrole.getAtom(1);
   IRingSet rs = (new SSSRFinder(pyrrole)).findSSSR();
   IRing ring = (IRing) rs.getAtomContainer(0);
   for (int j = 0; j < ring.getBondCount(); j++) {
     ring.getBond(j).setFlag(CDKConstants.ISAROMATIC, true);
   }
   Assert.assertEquals(5, ring.getBondCount());
   Assert.assertEquals(1, satcheck.calculateNumberOfImplicitHydrogens(n, pyrrole));
 }
  @Test
  public void testFingerprinter_int_int() throws java.lang.Exception {
    ShortestPathFingerprinter fingerprinter = new ShortestPathFingerprinter(1024);
    Assert.assertNotNull(fingerprinter);

    IAtomContainer mol = MoleculeFactory.makeIndole();
    AtomContainerManipulator.percieveAtomTypesAndConfigureAtoms(mol);
    BitSet bs = fingerprinter.getBitFingerprint(mol).asBitSet();
    IAtomContainer frag1 = MoleculeFactory.makePyrrole();
    AtomContainerManipulator.percieveAtomTypesAndConfigureAtoms(frag1);
    BitSet bs1 = fingerprinter.getBitFingerprint(frag1).asBitSet();
    Assert.assertTrue(FingerprinterTool.isSubset(bs, bs1));
  }
 @Test
 public void testRegression() throws Exception {
   IAtomContainer mol1 = MoleculeFactory.makeIndole();
   IAtomContainer mol2 = MoleculeFactory.makePyrrole();
   AtomContainerManipulator.percieveAtomTypesAndConfigureAtoms(mol1);
   AtomContainerManipulator.percieveAtomTypesAndConfigureAtoms(mol2);
   ShortestPathFingerprinter fingerprinter = new ShortestPathFingerprinter();
   IBitFingerprint bs1 = fingerprinter.getBitFingerprint(mol1);
   Assert.assertEquals(
       "Seems the fingerprint code has changed. This will cause a number of other tests to fail too!",
       22,
       bs1.cardinality());
   IBitFingerprint bs2 = fingerprinter.getBitFingerprint(mol2);
   Assert.assertEquals(
       "Seems the fingerprint code has changed. This will cause a number of other tests to fail too!",
       11,
       bs2.cardinality());
 }