public void testDescriptorsSearch() {
try {
DbConnection conn =
new DbConnection(ITestDB.host, ITestDB.port, ITestDB.database, ITestDB.user, "");
conn.open(true);
// get descriptors list from database
DbDescriptors dbd = new DbDescriptors(conn);
dbd.initialize();
dbd.initializeInsert();
DescriptorQueryList descriptors = new DescriptorQueryList();
dbd.loadQuery(descriptors);
dbd.close();
dbd = null;
descriptors.getDescriptorQuery(0).setEnabled(true);
descriptors.getDescriptorQuery(1).setEnabled(true);
// Launch visualisation of the list
DescriptorQueryPanel panel = new DescriptorQueryPanel(descriptors, null, false);
panel.setPreferredSize(new Dimension(600, 300));
if (JOptionPane.showConfirmDialog(null, panel, "Descriptors", JOptionPane.YES_NO_OPTION)
== JOptionPane.NO_OPTION) return;
DbSearchDescriptors reader = new DbSearchDescriptors(conn, descriptors, null, 0, 100);
IChemObjectWriter writer =
new MDLWriter(new FileOutputStream("data/misc/DbSearchDescriptorsTest.sdf"));
IAmbitProcessor processor = new DefaultAmbitProcessor();
DefaultBatchProcessing batch =
new DefaultBatchProcessing(reader, writer, processor, new EmptyBatchConfig());
batch.start();
long rr = batch.getBatchStatistics().getRecords(IBatchStatistics.RECORDS_READ);
long rp = batch.getBatchStatistics().getRecords(IBatchStatistics.RECORDS_PROCESSED);
long rw = batch.getBatchStatistics().getRecords(IBatchStatistics.RECORDS_WRITTEN);
long re = batch.getBatchStatistics().getRecords(IBatchStatistics.RECORDS_ERROR);
assertEquals(100, rr);
assertEquals(100, rp);
assertTrue(rw == rr);
assertTrue(rw > 0);
conn.close();
} catch (Exception x) {
x.printStackTrace();
fail();
}
}
public void test() {
try {
DbConnection conn =
new DbConnection(ITestDB.host, ITestDB.port, ITestDB.database, ITestDB.user, "");
conn.open(true);
DbDescriptors dbd = new DbDescriptors(conn);
dbd.initialize();
dbd.initializeInsert();
DescriptorQueryList descriptors = new DescriptorQueryList();
dbd.loadQuery(descriptors);
// enable only the first descriptor
descriptors.getDescriptorQuery(0).setEnabled(true);
descriptors.getDescriptorQuery(0).setCondition("between");
descriptors.getDescriptorQuery(0).setMinValue(2);
descriptors.getDescriptorQuery(0).setMaxValue(3);
// Launch visualisation of the list
DescriptorQueryPanel panel = new DescriptorQueryPanel(descriptors, null, false);
panel.setPreferredSize(new Dimension(600, 300));
if (JOptionPane.showConfirmDialog(null, panel, "Descriptors", JOptionPane.YES_NO_OPTION)
== JOptionPane.NO_OPTION) return;
DbSearchDescriptors reader = new DbSearchDescriptors(conn, descriptors, null, 0, 10);
ProcessorsChain processors = new ProcessorsChain();
processors.add(new ReadSubstanceProcessor(conn.getConn()));
processors.add(new ReadCASProcessor(conn.getConn()));
processors.add(new ReadSMILESProcessor(conn.getConn()));
processors.add(new ReadNameProcessor(conn.getConn()));
processors.add(new ReadAliasProcessor(conn.getConn()));
while (reader.hasNext()) {
Object object = processors.process(reader.next());
System.out.println(((IChemObject) object).getProperties());
}
reader.close();
conn.close();
} catch (Exception x) {
x.printStackTrace();
fail();
}
}