@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"));
}
@Test
public void testWriteAromatic() throws Exception {
StringWriter stringWriter = new StringWriter();
IAtomContainer benzene = TestMoleculeFactory.makeBenzene();
addImplicitHydrogens(benzene);
CDKHueckelAromaticityDetector.detectAromaticity(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"));
}
@Test
public void benzene() throws Exception {
IAtomContainer ac = TestMoleculeFactory.makeBenzene();
Graph g = convert(ac, true, true);
assertThat(g.toSmiles(), is("c1ccccc1"));
}
@Test
public void benzene_kekule() throws Exception {
Graph g = convert(TestMoleculeFactory.makeBenzene());
assertThat(g.toSmiles(), is("C=1C=CC=CC1"));
}