@Test public void testGetStereoMatches() throws InvalidSmilesException, CDKException { SmilesParser sp = new SmilesParser(DefaultChemObjectBuilder.getInstance()); IAtomContainer target = sp.parseSmiles("C\\C=C/OCC=C"); IAtomContainer queryac = sp.parseSmiles("CCCOCC(C)=C"); Isomorphism smsd1 = new Isomorphism(queryac, target, Algorithm.DEFAULT, false, false, false); smsd1.setChemFilters(true, false, false); Integer score = 77; assertEquals(score, smsd1.getStereoScore(0)); }
public synchronized List<Double> getStereoMatches() { return Collections.unmodifiableList(stereoFilter.getScores()); }
ChemicalFilters extends BaseFilter { public synchronized List<Double> getStereoMatches() { return Collections.unmodifiableList(stereoFilter.getScores()); } }
ChemicalFilters extends BaseFilter { public synchronized List<Double> getStereoMatches() { return Collections.unmodifiableList(stereoFilter.getScores()); } ChemicalFilters(
            IAtomContainer sourceMol,
            IAtomContainer targetMol);  ChemicalFilters(
            IQueryAtomContainer sourceMol,
            IAtomContainer targetMol); }
ChemicalFilters extends BaseFilter { public synchronized List<Double> getStereoMatches() { return Collections.unmodifiableList(stereoFilter.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<Double> getStereoMatches() { return Collections.unmodifiableList(stereoFilter.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();  }