private double getRingMatchScore(List<Object> list) { double lScore = 0; List<IAtom> listMap = (List<IAtom>) list.get(0); IAtomContainer ac = (IAtomContainer) list.get(1); HanserRingFinder ringFinder = new HanserRingFinder(); IRingSet rRings = null; try { rRings = ringFinder.getRingSet(ac); } catch (CDKException ex) { Logger.getLogger(ChemicalFilters.class.getName()).log(Level.SEVERE, null, ex); } RingSetManipulator.sort(rRings); // System.out.println("Ring length " + ); lScore = getRingMatch(rRings, listMap); return lScore; }
RingSetManipulator.sort(sssr); for (Iterator<IAtomContainer> it = sssr.atomContainers().iterator(); it.hasNext();) { IAtomContainer ring = it.next();
atom.setFlag(CDKConstants.ISALIPHATIC, false); ringSetA = ringSetMolecule.getRings(atom); RingSetManipulator.sort(ringSetA); IRing sring = (IRing) ringSetA.getAtomContainer(ringSetA.getAtomContainerCount() - 1); atom.setProperty("RING_SIZE", Integer.valueOf(sring.getRingSize()));
atom.setFlag(CDKConstants.ISALIPHATIC, false); ringSetA = ringSetMolecule.getRings(atom); RingSetManipulator.sort(ringSetA); IRing sring = (IRing) ringSetA.getAtomContainer(ringSetA.getAtomContainerCount() - 1); atom.setProperty("RING_SIZE", Integer.valueOf(sring.getRingSize()));
RingSetManipulator.sort(ringSetA); IRing sring = (IRing) ringSetA.getAtomContainer(ringSetA.getAtomContainerCount() - 1); atom2.setProperty(CDKConstants.PART_OF_RING_OF_SIZE, Integer.valueOf(sring.getRingSize()));
@Test public void testSort_IRingSet() { RingSetManipulator.sort(ringset); Assert.assertEquals(4, ringset.getAtomContainerCount()); int currentSize = ringset.getAtomContainer(0).getAtomCount(); for (int i = 1; i < ringset.getAtomContainerCount(); ++i) { Assert.assertTrue(ringset.getAtomContainer(i).getAtomCount() >= currentSize); currentSize = ringset.getAtomContainer(i).getAtomCount(); } }
RingSetManipulator.sort(rs); final IRing first = RingSetManipulator.getMostComplexRing(rs);
RingSetManipulator.sort(rs); final IRing first = RingSetManipulator.getMostComplexRing(rs);