try (SMILESWriter smilesWriter = new SMILESWriter(stringWriter)) { smilesWriter.write(mcsmolecule); smilesWriter.close();
@Test public void testWriteSMILESFile() throws Exception { StringWriter stringWriter = new StringWriter(); IAtomContainer benzene = TestMoleculeFactory.makeBenzene(); addImplicitHydrogens(benzene); SMILESWriter smilesWriter = new SMILESWriter(stringWriter); smilesWriter.write(benzene); smilesWriter.close(); Assert.assertTrue(stringWriter.toString().contains("C=C")); }
SMILESWriter sw = new SMILESWriter(smilesString); sw.write(ac); sw.close(); cs.setSMILES(smilesString.toString());
SMILESWriter sw = new SMILESWriter(smilesString); sw.write(ac); sw.close(); cs.setSMILES(smilesString.toString());
@Test public void testWriteAromatic() throws Exception { StringWriter stringWriter = new StringWriter(); IAtomContainer benzene = TestMoleculeFactory.makeBenzene(); addImplicitHydrogens(benzene); AtomContainerManipulator.percieveAtomTypesAndConfigureAtoms(benzene); Aromaticity.cdkLegacy().apply(benzene); SMILESWriter smilesWriter = new SMILESWriter(stringWriter); Properties prop = new Properties(); prop.setProperty("UseAromaticity", "true"); PropertiesListener listener = new PropertiesListener(prop); smilesWriter.addChemObjectIOListener(listener); smilesWriter.customizeJob(); smilesWriter.write(benzene); smilesWriter.close(); Assert.assertFalse(stringWriter.toString().contains("C=C")); Assert.assertTrue(stringWriter.toString().contains("ccc")); } }