@Test public void testGetSubgraphAtomsMap_Butane() throws Exception { IAtomContainer mol1 = TestMoleculeFactory.makeAlkane(4); IAtomContainer mol2 = TestMoleculeFactory.makeAlkane(4); // Test for atom mapping between the mols List<RMap> maplist = uiTester.getSubgraphAtomsMap(mol2, mol1); Assert.assertNotNull(maplist); Assert.assertEquals(4, maplist.size()); maplist = uiTester.getSubgraphAtomsMap(mol1, mol2); Assert.assertNotNull(maplist); Assert.assertEquals(4, maplist.size()); }
List<RMap> list; try { list = new UniversalIsomorphismTester().getSubgraphAtomsMap(firstAtomContainer, secondAtomContainer);
/** * @cdk.bug 2944080 */ @Test public void testGetSubgraphAtomsMap_2944080() throws Exception { SmilesParser smilesParser = new SmilesParser(DefaultChemObjectBuilder.getInstance()); IAtomContainer mol1 = smilesParser.parseSmiles("CCC(CC)(C(=O)NC(=O)NC(C)=O)Br"); IAtomContainer mol2 = smilesParser.parseSmiles("CCCC(=O)NC(N)=O"); //Test for atom mapping between the mols List<RMap> maplist = uiTester.getSubgraphAtomsMap(mol1, mol2); Assert.assertNotNull(maplist); Assert.assertEquals(9, maplist.size()); }
List list = universalIsomorphismTester.getSubgraphAtomsMap(ac, aminoAcid); RMap map = null; IAtom atom1 = null;
List list = universalIsomorphismTester.getSubgraphAtomsMap(ac, aminoAcid); RMap map = null; IAtom atom1 = null;