@Test
public void testDragonShell() throws Exception {
DragonShell shell = new DragonShell();
shell.setDescriptors(new String[] {"MW", "MLOGP", "Constitutional indices"});
IIteratingChemObjectReader reader =
FileInputState.getReader(
getClass().getClassLoader().getResourceAsStream("ambit2/dragon/test/structure.sdf"),
"structure.sdf");
Assert.assertTrue(reader != null);
while (reader.hasNext()) {
Object o = reader.next();
IAtomContainer mol = (IAtomContainer) o;
mol = shell.process(mol);
Assert.assertTrue(mol.getProperties().size() > 0);
}
reader.close();
}
@Test
public void testDragonDescriptor() throws Exception {
DescriptorDragonShell dragon = new DescriptorDragonShell();
dragon.setParameters(new String[] {"MW,MLOGP,Constitutional indices"});
IIteratingChemObjectReader reader =
FileInputState.getReader(
getClass().getClassLoader().getResourceAsStream("ambit2/dragon/test/structure.sdf"),
"structure.sdf");
Assert.assertTrue(reader != null);
while (reader.hasNext()) {
Object o = reader.next();
IAtomContainer mol = (IAtomContainer) o;
DescriptorValue value = dragon.calculate(mol);
Assert.assertNotNull(value.getValue());
System.out.println(value.getValue().getClass());
Assert.assertTrue(value.getValue() instanceof DoubleArrayResultType);
Assert.assertNotNull(((DoubleArrayResultType) value.getValue()));
Assert.assertEquals(44, ((DoubleArrayResultType) value.getValue()).length());
}
reader.close();
}