예제 #1
0
  public void testItRespectsMaxRingSize() throws Exception {
    finder.setMaximumRingSize(15);
    Molecule brevetoxin = MoleculeKit.readMolfile(brevetoxinMolfile);
    Collection<List<Atom>> rings = finder.findRings(brevetoxin);
    int maxRingSize = 0;

    for (List<Atom> ring : rings) {
      if (ring.size() > maxRingSize) {
        maxRingSize = ring.size();
      }
    }

    assertEquals(15, maxRingSize - 1);
  }
예제 #2
0
 public void testItReturnsWithBrevetoxin() {
   Molecule bt = MoleculeKit.readMolfile(brevetoxinMolfile);
   fingerprinter.setMaximumRingSize(10);
   fingerprinter.getFingerprint(bt);
 }