@Test public void testLinkersSystemMatch() throws InvalidSmilesException { SmilesParser sp = new SmilesParser(DefaultChemObjectBuilder.getInstance()); IAtomContainer query = sp.parseSmiles("OP(O)(=O)S1=CC=CC=C1"); IAtomContainer target = sp.parseSmiles("OP(O)(S)=O"); Isomorphism smsd = new Isomorphism(query, target, Algorithm.VFLibMCS, true, false, false); assertNotNull(smsd.getFirstAtomMapping()); assertEquals(5, smsd.getFirstAtomMapping().getCount()); }
@Override public synchronized AtomAtomMapping getFirstAtomMapping() { if (allAtomMCS.iterator().hasNext()) { return allAtomMCS.iterator().next(); } return new AtomAtomMapping(getReactantMol(), getProductMol()); }
VF2MCS extends BaseMCS implements IResults { @Override public synchronized AtomAtomMapping getFirstAtomMapping() { if (allAtomMCS.iterator().hasNext()) { return allAtomMCS.iterator().next(); } return new AtomAtomMapping(getReactantMol(), getProductMol()); } }
VF2MCS extends BaseMCS implements IResults { @Override public synchronized AtomAtomMapping getFirstAtomMapping() { if (allAtomMCS.iterator().hasNext()) { return allAtomMCS.iterator().next(); } return new AtomAtomMapping(getReactantMol(), getProductMol()); } VF2MCS(IAtomContainer source, IAtomContainer target, boolean shouldMatchBonds, boolean shouldMatchRings, boolean matchAtomType);  VF2MCS(IQueryAtomContainer source, IAtomContainer target);  VF2MCS(IQueryAtomContainer source, IQueryAtomContainer target); }
VF2MCS extends BaseMCS implements IResults { @Override public synchronized AtomAtomMapping getFirstAtomMapping() { if (allAtomMCS.iterator().hasNext()) { return allAtomMCS.iterator().next(); } return new AtomAtomMapping(getReactantMol(), getProductMol()); } VF2MCS(IAtomContainer source, IAtomContainer target, boolean shouldMatchBonds, boolean shouldMatchRings, boolean matchAtomType);  VF2MCS(IQueryAtomContainer source, IAtomContainer target);  VF2MCS(IQueryAtomContainer source, IQueryAtomContainer target); @Override synchronized List<AtomAtomMapping> getAllAtomMapping(); @Override synchronized AtomAtomMapping getFirstAtomMapping(); }
VF2MCS extends BaseMCS implements IResults { @Override public synchronized AtomAtomMapping getFirstAtomMapping() { if (allAtomMCS.iterator().hasNext()) { return allAtomMCS.iterator().next(); } return new AtomAtomMapping(getReactantMol(), getProductMol()); } VF2MCS(IAtomContainer source, IAtomContainer target, boolean shouldMatchBonds, boolean shouldMatchRings, boolean matchAtomType);  VF2MCS(IQueryAtomContainer source, IAtomContainer target);  VF2MCS(IQueryAtomContainer source, IQueryAtomContainer target); @Override synchronized List<AtomAtomMapping> getAllAtomMapping(); @Override synchronized AtomAtomMapping getFirstAtomMapping();  }