@Test public void testGetSortedFragment() throws InvalidSmilesException, CDKException { SmilesParser sp = new SmilesParser(DefaultChemObjectBuilder.getInstance()); IAtomContainer target = sp.parseSmiles("C\\C=C/Nc1cccc(c1)N(O)\\C=C\\C\\C=C\\C=C/C"); IAtomContainer queryac = sp.parseSmiles("Nc1ccccc1"); Isomorphism smsd1 = new Isomorphism(queryac, target, Algorithm.DEFAULT, true, false, false); smsd1.setChemFilters(false, true, false); Integer score = 2; assertEquals(score, smsd1.getFragmentSize(0)); }
public synchronized List<Integer> getSortedFragment() { return Collections.unmodifiableList(fragmentFilter.getScores()); }
ChemicalFilters extends BaseFilter { public synchronized List<Integer> getSortedFragment() { return Collections.unmodifiableList(fragmentFilter.getScores()); } }
ChemicalFilters extends BaseFilter { public synchronized List<Integer> getSortedFragment() { return Collections.unmodifiableList(fragmentFilter.getScores()); } ChemicalFilters(
            IAtomContainer sourceMol,
            IAtomContainer targetMol);  ChemicalFilters(
            IQueryAtomContainer sourceMol,
            IAtomContainer targetMol); }
ChemicalFilters extends BaseFilter { public synchronized List<Integer> getSortedFragment() { return Collections.unmodifiableList(fragmentFilter.getScores()); } ChemicalFilters(
            IAtomContainer sourceMol,
            IAtomContainer targetMol);  ChemicalFilters(
            IQueryAtomContainer sourceMol,
            IAtomContainer targetMol); synchronized void sortResultsByEnergies(); synchronized void sortResultsByFragments(); synchronized void sortResultsByStereoAndBondMatch(); synchronized List<Double> getSortedEnergy(); synchronized List<Integer> getSortedFragment(); synchronized List<Double> getStereoMatches(); }
ChemicalFilters extends BaseFilter { public synchronized List<Integer> getSortedFragment() { return Collections.unmodifiableList(fragmentFilter.getScores()); } ChemicalFilters(
            IAtomContainer sourceMol,
            IAtomContainer targetMol);  ChemicalFilters(
            IQueryAtomContainer sourceMol,
            IAtomContainer targetMol); synchronized void sortResultsByEnergies(); synchronized void sortResultsByFragments(); synchronized void sortResultsByStereoAndBondMatch(); synchronized List<Double> getSortedEnergy(); synchronized List<Integer> getSortedFragment(); synchronized List<Double> getStereoMatches();  }