@Test
public void testGetPrefferedImplByDescriptorID() {
IEclipsePreferences prefs = new DefaultScope().getNode(Activator.PLUGIN_ID);
assertNotNull(prefs);
String prefsString = prefs.get(QSARConstants.QSAR_PROVIDERS_ORDER_PREFERENCE, null);
assertNotNull(prefsString);
System.out.println("Got prefs string: " + prefsString);
DescriptorImpl impl = qsar.getPreferredImpl(chiChainID);
assertNotNull(impl);
System.out.println("pref impl: " + impl.getId());
// assertEquals("net.bioclipse.qsar.test.descriptor2", impl.getId());
System.out.println("wee");
}
@Test
public void testCalculateMolDescMap() throws BioclipseException {
IMolecule mol1 = new SMILESMolecule("C1CCCCC1CC(CC)CC");
IMolecule mol2 = new SMILESMolecule("C1CCCCC1CC(CC)CCCCCO");
Descriptor desc1 = qsar.getDescriptorByID(bpolID);
Descriptor desc2 = qsar.getDescriptorByID(xlogpID);
DescriptorImpl impl1 = qsar.getPreferredImpl(bpolID);
DescriptorImpl impl2 = qsar.getPreferredImpl(xlogpID);
DescriptorType dtype1 = qsar.createDescriptorType(null, null, desc1, impl1, null);
DescriptorType dtype2 = qsar.createDescriptorType(null, null, desc2, impl2, null);
Map<IMolecule, List<DescriptorType>> moldescmap =
new HashMap<IMolecule, List<DescriptorType>>();
List<DescriptorType> list1 = new ArrayList<DescriptorType>();
list1.add(dtype1);
list1.add(dtype2);
moldescmap.put(mol1, list1);
List<DescriptorType> list2 = new ArrayList<DescriptorType>();
list2.add(dtype2);
moldescmap.put(mol2, list2);
Map<? extends IMolecule, List<IDescriptorResult>> res =
qsar.doCalculation(moldescmap, new NullProgressMonitor());
assertNotNull("QSAR calculation returned NULL", res);
assertNotNull(res);
List<IDescriptorResult> res1 = res.get(mol1);
List<IDescriptorResult> res2 = res.get(mol2);
assertEquals(2, res1.size());
assertEquals(1, res2.size());
IDescriptorResult dres1 = res1.get(0);
IDescriptorResult dres11 = res1.get(1);
IDescriptorResult dres2 = res2.get(0);
assertNull(dres1.getErrorMessage());
assertNull(dres11.getErrorMessage());
assertNull(dres2.getErrorMessage());
System.out.println(
"Mol: " + mol1.toSMILES() + " ; Desc: " + dres1.getDescriptor().getOntologyid() + ": ");
for (int i = 0; i < dres1.getValues().length; i++) {
System.out.println(" " + dres1.getLabels()[i] + "=" + dres1.getValues()[i]);
}
System.out.println(
"Mol: " + mol1.toSMILES() + " ; Desc: " + dres11.getDescriptor().getOntologyid() + ": ");
for (int i = 0; i < dres11.getValues().length; i++) {
System.out.println(" " + dres11.getLabels()[i] + "=" + dres11.getValues()[i]);
}
System.out.println(
"Mol: " + mol2.toSMILES() + " ; Desc: " + dres2.getDescriptor().getOntologyid() + ": ");
for (int i = 0; i < dres2.getValues().length; i++) {
System.out.println(" " + dres2.getLabels()[i] + "=" + dres2.getValues()[i]);
}
assertEquals("bpol", dres1.getLabels()[0]);
assertEquals(new Float(26.236967), dres1.getValues()[0]);
assertEquals("XLogP", dres11.getLabels()[0]);
assertEquals(new Float(6.706), dres11.getValues()[0]);
assertEquals("XLogP", dres2.getLabels()[0]);
assertEquals(new Float(6.648), dres2.getValues()[0]);
}