@Test public void testAccepts() throws IOException { INChIPlainTextReader reader = new INChIPlainTextReader(); Assert.assertTrue(reader.accepts(ChemFile.class)); reader.close(); }
/** * Test a INChI 1.12Beta file containing the two tautomers * of guanine. */ @Test public void testGuanine() throws Exception { String filename = "data/inchi/guanine.inchi"; logger.info("Testing: ", filename); InputStream ins = this.getClass().getClassLoader().getResourceAsStream(filename); INChIPlainTextReader reader = new INChIPlainTextReader(ins); ChemFile chemFile = (ChemFile) reader.read((ChemObject) new ChemFile()); reader.close(); Assert.assertNotNull(chemFile); Assert.assertEquals(1, chemFile.getChemSequenceCount()); org.openscience.cdk.interfaces.IChemSequence seq = chemFile.getChemSequence(0); Assert.assertNotNull(seq); Assert.assertEquals(1, seq.getChemModelCount()); org.openscience.cdk.interfaces.IChemModel model = seq.getChemModel(0); Assert.assertNotNull(model); IAtomContainerSet moleculeSet = model.getMoleculeSet(); Assert.assertNotNull(moleculeSet); IAtomContainer molecule = moleculeSet.getAtomContainer(0); Assert.assertNotNull(molecule); Assert.assertEquals(11, molecule.getAtomCount()); Assert.assertEquals(12, molecule.getBondCount()); }
@Test public void testPlatinum() throws Exception { StringReader ins = new StringReader( "InChI=1S/Pt"); INChIPlainTextReader reader = new INChIPlainTextReader(ins); ChemFile chemFile = (ChemFile) reader.read((ChemObject) new ChemFile()); reader.close(); Assert.assertNotNull(chemFile); Assert.assertEquals(1, chemFile.getChemSequenceCount()); org.openscience.cdk.interfaces.IChemSequence seq = chemFile.getChemSequence(0); Assert.assertNotNull(seq); Assert.assertEquals(1, seq.getChemModelCount()); org.openscience.cdk.interfaces.IChemModel model = seq.getChemModel(0); Assert.assertNotNull(model); IAtomContainerSet moleculeSet = model.getMoleculeSet(); Assert.assertNotNull(moleculeSet); IAtomContainer molecule = moleculeSet.getAtomContainer(0); Assert.assertNotNull(molecule); Assert.assertEquals(1, molecule.getAtomCount()); Assert.assertEquals(0, molecule.getBondCount()); } }
@Test public void testChebi26120() throws Exception { StringReader ins = new StringReader( "InChI=1/C40H62/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15,19-22,25,27-30H,13-14,16-18,23-24,26,31-32H2,1-10H3"); INChIPlainTextReader reader = new INChIPlainTextReader(ins); ChemFile chemFile = (ChemFile) reader.read((ChemObject) new ChemFile()); reader.close(); Assert.assertNotNull(chemFile); Assert.assertEquals(1, chemFile.getChemSequenceCount()); org.openscience.cdk.interfaces.IChemSequence seq = chemFile.getChemSequence(0); Assert.assertNotNull(seq); Assert.assertEquals(1, seq.getChemModelCount()); org.openscience.cdk.interfaces.IChemModel model = seq.getChemModel(0); Assert.assertNotNull(model); IAtomContainerSet moleculeSet = model.getMoleculeSet(); Assert.assertNotNull(moleculeSet); IAtomContainer molecule = moleculeSet.getAtomContainer(0); Assert.assertNotNull(molecule); Assert.assertEquals(40, molecule.getAtomCount()); Assert.assertEquals(39, molecule.getBondCount()); }