@Test public void testMultiple() throws Exception { String filename = "data/hin/multiple.hin"; logger.info("Testing: " + filename); InputStream ins = this.getClass().getClassLoader().getResourceAsStream(filename); HINReader reader = new HINReader(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 som = model.getMoleculeSet(); Assert.assertNotNull(som); Assert.assertEquals(3, som.getAtomContainerCount()); }
@Test public void testBenzene() throws Exception { String filename = "data/hin/benzene.hin"; logger.info("Testing: " + filename); InputStream ins = this.getClass().getClassLoader().getResourceAsStream(filename); HINReader reader = new HINReader(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 som = model.getMoleculeSet(); Assert.assertNotNull(som); Assert.assertEquals(1, som.getAtomContainerCount()); IAtomContainer m = som.getAtomContainer(0); Assert.assertNotNull(m); Assert.assertEquals(12, m.getAtomCount()); // assertEquals(?, m.getBondCount()); }
@Test public void testMoleculeTwo() throws Exception { String filename = "data/hin/molecule2.hin"; logger.info("Testing: " + filename); InputStream ins = this.getClass().getClassLoader().getResourceAsStream(filename); HINReader reader = new HINReader(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 som = model.getMoleculeSet(); Assert.assertNotNull(som); Assert.assertEquals(1, som.getAtomContainerCount()); IAtomContainer m = som.getAtomContainer(0); Assert.assertNotNull(m); Assert.assertEquals(37, m.getAtomCount()); // assertEquals(?, m.getBondCount()); }