@Test public void testGetSubgraphMap_IAtomContainer_IAtomContainer() throws Exception { String molfile = "data/mdl/decalin.mol"; String queryfile = "data/mdl/decalin.mol"; IAtomContainer mol = new AtomContainer(); IAtomContainer temp = new AtomContainer(); QueryAtomContainer query1 = null; QueryAtomContainer query2 = null; InputStream ins = this.getClass().getClassLoader().getResourceAsStream(molfile); MDLV2000Reader reader = new MDLV2000Reader(ins, Mode.STRICT); reader.read(mol); ins = this.getClass().getClassLoader().getResourceAsStream(queryfile); reader = new MDLV2000Reader(ins, Mode.STRICT); reader.read(temp); query1 = QueryAtomContainerCreator.createBasicQueryContainer(temp); SmilesParser sp = new SmilesParser(DefaultChemObjectBuilder.getInstance()); IAtomContainer atomContainer = sp.parseSmiles("C1CCCCC1"); query2 = QueryAtomContainerCreator.createBasicQueryContainer(atomContainer); List<RMap> list = uiTester.getSubgraphMap(mol, query1); Assert.assertEquals(11, list.size()); list = uiTester.getSubgraphMap(mol, query2); Assert.assertEquals(6, list.size()); }
@Test public void testBasicQueryAtomContainer() throws Exception { SmilesParser sp = new SmilesParser(DefaultChemObjectBuilder.getInstance()); IAtomContainer atomContainer = sp.parseSmiles("CC(=O)OC(=O)C"); // acetic acid anhydride IAtomContainer SMILESquery = sp.parseSmiles("CC"); // acetic acid anhydride QueryAtomContainer query = QueryAtomContainerCreator.createBasicQueryContainer(SMILESquery); Assert.assertTrue(uiTester.isSubgraph(atomContainer, query)); }
if (checkAminoAcid > 1) { QueryAtomContainer aminoAcid = QueryAtomContainerCreator.createBasicQueryContainer(createAminoAcid(ac .getBuilder()));
if (checkAminoAcid > 1) { QueryAtomContainer aminoAcid = QueryAtomContainerCreator.createBasicQueryContainer(createAminoAcid(ac .getBuilder()));