rdkit/Projects/DbCLI/TestDbCLI.py

# $Id$
#
#  Copyright (C) 2007  greg Landrum
#
#   @@ All Rights Reserved  @@
#
import unittest, subprocess, os
from rdkit import RDConfig
from rdkit.Dbase.DbConnection import DbConnect
import sys

class TestCase(unittest.TestCase):

  def test1Create(self):
    p = subprocess.Popen((sys.executable, 'CreateDb.py', '--dbDir=testData/bzr', '--molFormat=smiles',
                          'testData/bzr.smi'))
    res = p.wait()
    self.assertFalse(res)
    p = None

    self.assertTrue(os.path.exists('testData/bzr/Compounds.sqlt'))
    self.assertTrue(os.path.exists('testData/bzr/AtomPairs.sqlt'))
    self.assertTrue(os.path.exists('testData/bzr/Descriptors.sqlt'))
    self.assertTrue(os.path.exists('testData/bzr/Fingerprints.sqlt'))

    conn = DbConnect('testData/bzr/Compounds.sqlt')
    d = conn.GetData('molecules', fields='count(*)')
    self.assertTrue(d[0][0] == 10)

    conn = DbConnect('testData/bzr/AtomPairs.sqlt')
    d = conn.GetData('atompairs', fields='count(*)')
    self.assertTrue(d[0][0] == 10)

    conn = DbConnect('testData/bzr/Descriptors.sqlt')
    d = conn.GetData('descriptors_v1', fields='count(*)')
    self.assertTrue(d[0][0] == 10)

    conn = DbConnect('testData/bzr/Fingerprints.sqlt')
    d = conn.GetData('rdkitfps', fields='count(*)')
    self.assertTrue(d[0][0] == 10)

    p = subprocess.Popen((sys.executable, 'CreateDb.py', '--dbDir=testData/bzr', '--molFormat=sdf',
                          '--doGobbi2D', 'testData/bzr.sdf'))
    res = p.wait()
    self.assertFalse(res)
    p = None

    self.assertTrue(os.path.exists('testData/bzr/Compounds.sqlt'))
    self.assertTrue(os.path.exists('testData/bzr/AtomPairs.sqlt'))
    self.assertTrue(os.path.exists('testData/bzr/Descriptors.sqlt'))
    self.assertTrue(os.path.exists('testData/bzr/Fingerprints.sqlt'))

    conn = DbConnect('testData/bzr/Compounds.sqlt')
    d = conn.GetData('molecules', fields='count(*)')
    self.assertTrue(d[0][0] == 163)

    conn = DbConnect('testData/bzr/AtomPairs.sqlt')
    d = conn.GetData('atompairs', fields='count(*)')
    self.assertTrue(d[0][0] == 163)

    conn = DbConnect('testData/bzr/Descriptors.sqlt')
    d = conn.GetData('descriptors_v1', fields='count(*)')
    self.assertTrue(d[0][0] == 163)

    conn = DbConnect('testData/bzr/Fingerprints.sqlt')
    d = conn.GetData('rdkitfps', fields='count(*)')
    self.assertTrue(d[0][0] == 163)

  def test2_1SearchFPs(self):
    self.assertTrue(os.path.exists('testData/bzr/Compounds.sqlt'))
    self.assertTrue(os.path.exists('testData/bzr/AtomPairs.sqlt'))
    self.assertTrue(os.path.exists('testData/bzr/Descriptors.sqlt'))
    self.assertTrue(os.path.exists('testData/bzr/Fingerprints.sqlt'))

    p = subprocess.Popen((sys.executable, 'SearchDb.py', '--dbDir=testData/bzr', '--molFormat=sdf',
                          '--topN=5', '--outF=testData/bzr/search.out', 'testData/bzr.sdf'))
    res = p.wait()
    self.assertFalse(res)
    p = None

    self.assertTrue(os.path.exists('testData/bzr/search.out'))
    with open('testData/bzr/search.out', 'r') as inF:
      lines = inF.readlines()

    self.assertTrue(len(lines) == 163)
    splitLs = [x.strip().split(',') for x in lines]
    for line in splitLs:
      lbl = line[0]
      i = 1
      nbrs = {}
      lastVal = 1.0
      while i < len(line):
        nbrs[line[i]] = line[i + 1]
        self.assertTrue(float(line[i + 1]) <= lastVal)
        lastVal = float(line[i + 1])
        i += 2
      self.assertTrue(lbl in nbrs)
      self.assertTrue(nbrs[lbl] == '1.000', nbrs[lbl])
    os.unlink('testData/bzr/search.out')

  def test2_2SearchAtomPairs(self):
    self.assertTrue(os.path.exists('testData/bzr/Compounds.sqlt'))
    self.assertTrue(os.path.exists('testData/bzr/AtomPairs.sqlt'))
    self.assertTrue(os.path.exists('testData/bzr/Descriptors.sqlt'))
    self.assertTrue(os.path.exists('testData/bzr/Fingerprints.sqlt'))

    p = subprocess.Popen(
      (sys.executable, 'SearchDb.py', '--dbDir=testData/bzr', '--molFormat=sdf', '--topN=5',
       '--outF=testData/bzr/search.out', '--similarityType=AtomPairs', 'testData/bzr.sdf'))
    res = p.wait()
    self.assertFalse(res)
    p = None

    self.assertTrue(os.path.exists('testData/bzr/search.out'))
    with open('testData/bzr/search.out', 'r') as inF:
      lines = inF.readlines()

    self.assertTrue(len(lines) == 163)
    splitLs = [x.strip().split(',') for x in lines]
    for line in splitLs:
      lbl = line[0]
      i = 1
      nbrs = {}
      lastVal = 1.0
      while i < len(line):
        nbrs[line[i]] = line[i + 1]
        self.assertTrue(float(line[i + 1]) <= lastVal)
        lastVal = float(line[i + 1])
        i += 2
      self.assertTrue(lbl in nbrs)
      self.assertTrue(nbrs[lbl] == '1.000')
    os.unlink('testData/bzr/search.out')

  def test2_3SearchTorsions(self):
    self.assertTrue(os.path.exists('testData/bzr/Compounds.sqlt'))
    self.assertTrue(os.path.exists('testData/bzr/AtomPairs.sqlt'))
    self.assertTrue(os.path.exists('testData/bzr/Descriptors.sqlt'))
    self.assertTrue(os.path.exists('testData/bzr/Fingerprints.sqlt'))

    p = subprocess.Popen((sys.executable, 'SearchDb.py', '--dbDir=testData/bzr', '--molFormat=sdf',
                          '--topN=5', '--outF=testData/bzr/search.out',
                          '--similarityType=TopologicalTorsions', 'testData/bzr.sdf'))
    res = p.wait()
    self.assertFalse(res)
    p = None

    self.assertTrue(os.path.exists('testData/bzr/search.out'))
    with open('testData/bzr/search.out', 'r') as inF:
      lines = inF.readlines()
    self.assertTrue(len(lines) == 163)
    splitLs = [x.strip().split(',') for x in lines]
    for line in splitLs:
      lbl = line[0]
      i = 1
      nbrs = {}
      lastVal = 1.0
      while i < len(line):
        nbrs[line[i]] = line[i + 1]
        self.assertTrue(float(line[i + 1]) <= lastVal)
        lastVal = float(line[i + 1])
        i += 2
      self.assertTrue(lbl in nbrs)
      self.assertTrue(nbrs[lbl] == '1.000')
    os.unlink('testData/bzr/search.out')

  def test2_4SearchProps(self):
    self.assertTrue(os.path.exists('testData/bzr/Compounds.sqlt'))
    self.assertTrue(os.path.exists('testData/bzr/AtomPairs.sqlt'))
    self.assertTrue(os.path.exists('testData/bzr/Descriptors.sqlt'))
    self.assertTrue(os.path.exists('testData/bzr/Fingerprints.sqlt'))

    p = subprocess.Popen((sys.executable, 'SearchDb.py', '--dbDir=testData/bzr',
                          '--outF=testData/bzr/search.out', '--query=activity<6.5'))

    res = p.wait()
    self.assertFalse(res)
    p = None

    self.assertTrue(os.path.exists('testData/bzr/search.out'))
    with open('testData/bzr/search.out', 'r') as inF:
      lines = inF.readlines()
    self.assertTrue(len(lines) == 30)
    os.unlink('testData/bzr/search.out')

    p = subprocess.Popen((sys.executable, 'SearchDb.py', '--dbDir=testData/bzr',
                          '--outF=testData/bzr/search.out', '--query=activity<6.5'))

    res = p.wait()
    self.assertFalse(res)
    p = None

    self.assertTrue(os.path.exists('testData/bzr/search.out'))
    with open('testData/bzr/search.out', 'r') as inF:
      lines = inF.readlines()
    self.assertTrue(len(lines) == 30)
    os.unlink('testData/bzr/search.out')

  def test2_5SearchSmarts(self):
    p = subprocess.Popen((sys.executable,
                          'SearchDb.py',
                          '--dbDir=testData/bzr',
                          '--outF=testData/bzr/search.out',
                          '--smarts=cncncc', ))

    res = p.wait()
    self.assertFalse(res)
    p = None

    self.assertTrue(os.path.exists('testData/bzr/search.out'))
    with open('testData/bzr/search.out', 'r') as inF:
      lines = inF.readlines()
    self.assertEqual(len(lines), 49)
    os.unlink('testData/bzr/search.out')

    if os.path.exists('/dev/null'):
      p = subprocess.Popen((sys.executable,
                            'SearchDb.py',
                            '--dbDir=testData/bzr',
                            '--outF=/dev/null',
                            '--smilesOut=testData/bzr/search.out',
                            '--smarts=cncncc', ))
    else:
      p = subprocess.Popen((sys.executable,
                            'SearchDb.py',
                            '--dbDir=testData/bzr',
                            '--outF=testData/crud.out',
                            '--smilesOut=testData/bzr/search.out',
                            '--smarts=cncncc', ))
    res = p.wait()
    self.assertFalse(res)
    p = None

    self.assertTrue(os.path.exists('testData/bzr/search.out'))
    with open('testData/bzr/search.out', 'r') as inF:
      lines = inF.readlines()
    self.assertEqual(len(lines), 49)
    os.unlink('testData/bzr/search.out')
    if os.path.exists('testData/crud.out'):
      os.unlink('testData/crud.out')

    p = subprocess.Popen((sys.executable,
                          'SearchDb.py',
                          '--dbDir=testData/bzr',
                          '--outF=testData/bzr/search.out',
                          '--negate',
                          '--smarts=cncncc', ))

    res = p.wait()
    self.assertFalse(res)
    p = None

    self.assertTrue(os.path.exists('testData/bzr/search.out'))
    with open('testData/bzr/search.out', 'r') as inF:
      lines = inF.readlines()
    self.assertEqual(len(lines), 114)
    os.unlink('testData/bzr/search.out')

  def test2_6SearchBoth(self):
    p = subprocess.Popen(
      (sys.executable, 'SearchDb.py', '--dbDir=testData/bzr', '--outF=testData/bzr/search.out',
       '--query=activity<6.5', '--smarts=cncncc'))

    res = p.wait()
    self.assertFalse(res)
    p = None

    self.assertTrue(os.path.exists('testData/bzr/search.out'))
    with open('testData/bzr/search.out', 'r') as inF:
      lines = inF.readlines()
    self.assertEqual(len(lines), 5)
    os.unlink('testData/bzr/search.out')

    p = subprocess.Popen(
      (sys.executable, 'SearchDb.py', '--dbDir=testData/bzr', '--outF=testData/bzr/search.out',
       '--query=activity<6.5', '--smarts=cncncc', '--negate'))

    res = p.wait()
    self.assertFalse(res)
    p = None

    self.assertTrue(os.path.exists('testData/bzr/search.out'))
    with open('testData/bzr/search.out', 'r') as inF:
      lines = inF.readlines()
    self.assertEqual(len(lines), 25)
    os.unlink('testData/bzr/search.out')

  def test2_7SearchGobbi(self):
    self.assertTrue(os.path.exists('testData/bzr/Compounds.sqlt'))
    self.assertTrue(os.path.exists('testData/bzr/AtomPairs.sqlt'))
    self.assertTrue(os.path.exists('testData/bzr/Descriptors.sqlt'))
    self.assertTrue(os.path.exists('testData/bzr/Fingerprints.sqlt'))

    p = subprocess.Popen(
      (sys.executable, 'SearchDb.py', '--dbDir=testData/bzr', '--molFormat=sdf', '--topN=5',
       '--outF=testData/bzr/search.out', '--similarityType=Gobbi2D', 'testData/bzr.sdf'))
    res = p.wait()
    self.assertFalse(res)
    p = None

    self.assertTrue(os.path.exists('testData/bzr/search.out'))
    with open('testData/bzr/search.out', 'r') as inF:
      lines = inF.readlines()
    self.assertTrue(len(lines) == 163)
    splitLs = [x.strip().split(',') for x in lines]
    for line in splitLs:
      lbl = line[0]
      i = 1
      nbrs = {}
      lastVal = 1.0
      while i < len(line):
        nbrs[line[i]] = line[i + 1]
        self.assertTrue(float(line[i + 1]) <= lastVal)
        lastVal = float(line[i + 1])
        i += 2
      self.assertTrue(lbl in nbrs)
      self.assertTrue(nbrs[lbl] == '1.000')
    self.assertEqual(splitLs[0][0], 'Adinazolam')
    self.assertEqual(splitLs[0][3], 'alpha-hydroxytriazolam')
    self.assertEqual(splitLs[0][4], '0.631')
    os.unlink('testData/bzr/search.out')

  def test2_8SearchThresh(self):
    self.assertTrue(os.path.exists('testData/bzr/Compounds.sqlt'))
    self.assertTrue(os.path.exists('testData/bzr/AtomPairs.sqlt'))
    self.assertTrue(os.path.exists('testData/bzr/Descriptors.sqlt'))
    self.assertTrue(os.path.exists('testData/bzr/Fingerprints.sqlt'))

    p = subprocess.Popen(
      (sys.executable, 'SearchDb.py', '--dbDir=testData/bzr', '--molFormat=sdf', '--simThresh=0.7',
       '--outF=testData/bzr/search.out', 'testData/bzr_q1.mol'))
    res = p.wait()
    self.assertFalse(res)
    p = None

    self.assertTrue(os.path.exists('testData/bzr/search.out'))
    with open('testData/bzr/search.out', 'r') as inF:
      lines = inF.readlines()

    self.assertTrue(len(lines) == 1)
    splitL = lines[0].strip().split(',')
    splitL.pop(0)
    for i in range(0, len(splitL), 2):
      v = float(splitL[i + 1])
      self.assertTrue(v > 0.7)
    os.unlink('testData/bzr/search.out')

  def test4CreateOptions(self):
    if os.path.exists('testData/bzr/Compounds.sqlt'):
      os.unlink('testData/bzr/Compounds.sqlt')
    if os.path.exists('testData/bzr/AtomPairs.sqlt'):
      os.unlink('testData/bzr/AtomPairs.sqlt')
    if os.path.exists('testData/bzr/Descriptors.sqlt'):
      os.unlink('testData/bzr/Descriptors.sqlt')
    if os.path.exists('testData/bzr/Fingerprints.sqlt'):
      os.unlink('testData/bzr/Fingerprints.sqlt')

    p = subprocess.Popen((sys.executable, 'CreateDb.py', '--dbDir=testData/bzr', '--molFormat=smiles',
                          '--noExtras', '--noSmiles', 'testData/bzr.smi'))
    res = p.wait()
    self.assertFalse(res)
    p = None

    self.assertTrue(os.path.exists('testData/bzr/Compounds.sqlt'))
    self.assertFalse(os.path.exists('testData/bzr/AtomPairs.sqlt'))
    self.assertFalse(os.path.exists('testData/bzr/Descriptors.sqlt'))
    self.assertFalse(os.path.exists('testData/bzr/Fingerprints.sqlt'))

    conn = DbConnect('testData/bzr/Compounds.sqlt')
    d = conn.GetData('molecules', fields='count(*)')
    self.assertEqual(d[0][0], 10)
    d = conn.GetData('molecules', fields='*')
    self.assertEqual(len(d), 10)
    cns = [x.lower() for x in d.GetColumnNames()]
    self.assertFalse('smiles' in cns)

    conn = None
    d = None

    if os.path.exists('testData/bzr/Compounds.sqlt'):
      os.unlink('testData/bzr/Compounds.sqlt')
    if os.path.exists('testData/bzr/AtomPairs.sqlt'):
      os.unlink('testData/bzr/AtomPairs.sqlt')
    if os.path.exists('testData/bzr/Descriptors.sqlt'):
      os.unlink('testData/bzr/Descriptors.sqlt')
    if os.path.exists('testData/bzr/Fingerprints.sqlt'):
      os.unlink('testData/bzr/Fingerprints.sqlt')

    p = subprocess.Popen((sys.executable, 'CreateDb.py', '--dbDir=testData/bzr', '--molFormat=smiles',
                          '--noSmiles', '--noFingerprints', '--noLayeredFps', '--noMorganFps',
                          '--noPairs', '--noDescriptors', 'testData/bzr.smi'))
    res = p.wait()
    self.assertFalse(res)
    p = None

    self.assertTrue(os.path.exists('testData/bzr/Compounds.sqlt'))
    self.assertFalse(os.path.exists('testData/bzr/AtomPairs.sqlt'))
    self.assertFalse(os.path.exists('testData/bzr/Descriptors.sqlt'))
    self.assertFalse(os.path.exists('testData/bzr/Fingerprints.sqlt'))

    conn = DbConnect('testData/bzr/Compounds.sqlt')
    d = conn.GetData('molecules', fields='count(*)')
    self.assertTrue(d[0][0] == 10)
    d = conn.GetData('molecules', fields='*')
    self.assertTrue(len(d) == 10)
    cns = [x.lower() for x in d.GetColumnNames()]
    self.assertFalse('smiles' in cns)
    d = None
    conn.KillCursor()
    conn = None

    p = subprocess.Popen((sys.executable, 'CreateDb.py', '--dbDir=testData/bzr', '--molFormat=smiles',
                          '--noProps', '--noFingerprints', '--noLayeredFps', '--noMorganFps',
                          '--noPairs', '--noDescriptors', 'testData/bzr.smi'))
    res = p.wait()
    self.assertFalse(res)
    p = None

    self.assertTrue(os.path.exists('testData/bzr/Compounds.sqlt'))
    self.assertFalse(os.path.exists('testData/bzr/AtomPairs.sqlt'))
    self.assertFalse(os.path.exists('testData/bzr/Descriptors.sqlt'))
    self.assertFalse(os.path.exists('testData/bzr/Fingerprints.sqlt'))

    conn = DbConnect('testData/bzr/Compounds.sqlt')
    d = conn.GetData('molecules', fields='count(*)')
    self.assertEqual(d[0][0], 10)
    d = conn.GetData('molecules', fields='*')
    self.assertEqual(len(d), 10)
    cns = [x.lower() for x in d.GetColumnNames()]
    self.assertTrue('smiles' in cns)
    d = None
    conn.KillCursor()
    conn = None

    p = subprocess.Popen((sys.executable, 'CreateDb.py', '--dbDir=testData/bzr', '--molFormat=smiles',
                          '--noFingerprints', '--noLayeredFps', '--noMorganFps', '--noPairs',
                          '--noDescriptors', '--maxRowsCached=4', 'testData/bzr.smi'))
    res = p.wait()
    self.assertFalse(res)
    p = None

    self.assertTrue(os.path.exists('testData/bzr/Compounds.sqlt'))
    self.assertFalse(os.path.exists('testData/bzr/AtomPairs.sqlt'))
    self.assertFalse(os.path.exists('testData/bzr/Descriptors.sqlt'))
    self.assertFalse(os.path.exists('testData/bzr/Fingerprints.sqlt'))

    conn = DbConnect('testData/bzr/Compounds.sqlt')
    d = conn.GetData('molecules', fields='count(*)')
    self.assertEqual(d[0][0], 10)
    d = conn.GetData('molecules', fields='*')
    self.assertEqual(len(d), 10)
    cns = [x.lower() for x in d.GetColumnNames()]
    self.assertTrue('smiles' in cns)
    d = None
    conn.KillCursor()
    conn = None

    p = subprocess.Popen(
      (sys.executable, 'CreateDb.py', '--dbDir=testData/bzr', '--molFormat=smiles', '--noFingerprints',
       '--noPairs', '--noDescriptors', '--maxRowsCached=4', 'testData/bzr.smi'))
    res = p.wait()
    self.assertFalse(res)
    p = None

    self.assertTrue(os.path.exists('testData/bzr/Compounds.sqlt'))
    self.assertFalse(os.path.exists('testData/bzr/AtomPairs.sqlt'))
    self.assertFalse(os.path.exists('testData/bzr/Descriptors.sqlt'))
    self.assertTrue(os.path.exists('testData/bzr/Fingerprints.sqlt'))

  def test5TestBackwardsCompat(self):
    if os.path.exists('testData/bzr/Compounds.sqlt'):
      os.unlink('testData/bzr/Compounds.sqlt')
    if os.path.exists('testData/bzr/AtomPairs.sqlt'):
      os.unlink('testData/bzr/AtomPairs.sqlt')
    if os.path.exists('testData/bzr/Descriptors.sqlt'):
      os.unlink('testData/bzr/Descriptors.sqlt')
    if os.path.exists('testData/bzr/Fingerprints.sqlt'):
      os.unlink('testData/bzr/Fingerprints.sqlt')

    p = subprocess.Popen((sys.executable, 'CreateDb.py', '--dbDir=testData/bzr', '--noFingerprints',
                          '--noDescriptors', 'testData/bzr.sdf'))
    res = p.wait()
    self.assertFalse(res)
    p = None

    conn = DbConnect('testData/bzr/AtomPairs.sqlt')
    curs = conn.GetCursor()
    curs.execute('create table tmp as select compound_id,atompairfp,torsionfp from atompairs')
    p = subprocess.Popen((sys.executable, 'SearchDb.py', '--dbDir=testData/bzr', '--molFormat=sdf',
                          '--topN=5', '--outF=testData/bzr/search.out',
                          '--similarityType=AtomPairs', '--pairTableName=tmp', 'testData/bzr.sdf'))
    res = p.wait()
    self.assertFalse(res)
    p = None

    self.assertTrue(os.path.exists('testData/bzr/search.out'))
    with open('testData/bzr/search.out', 'r') as inF:
      lines = inF.readlines()
    self.assertEqual(len(lines), 163)
    splitLs = [x.strip().split(',') for x in lines]
    for line in splitLs:
      lbl = line[0]
      i = 1
      nbrs = {}
      lastVal = 1.0
      while i < len(line):
        nbrs[line[i]] = line[i + 1]
        self.assertTrue(float(line[i + 1]) <= lastVal)
        lastVal = float(line[i + 1])
        i += 2
      self.assertTrue(lbl in nbrs)
      self.assertTrue(nbrs[lbl] == '1.000')
    os.unlink('testData/bzr/search.out')

  def test6Update(self):
    p = subprocess.Popen((sys.executable, 'CreateDb.py', '--dbDir=testData/bzr', '--molFormat=smiles',
                          'testData/bzr.smi'))
    res = p.wait()
    self.assertFalse(res)
    p = None

    self.assertTrue(os.path.exists('testData/bzr/Compounds.sqlt'))
    self.assertTrue(os.path.exists('testData/bzr/AtomPairs.sqlt'))
    self.assertTrue(os.path.exists('testData/bzr/Descriptors.sqlt'))
    self.assertTrue(os.path.exists('testData/bzr/Fingerprints.sqlt'))

    conn = DbConnect('testData/bzr/Compounds.sqlt')
    d = conn.GetData('molecules', fields='count(*)')
    self.assertEqual(d[0][0], 10)

    conn = DbConnect('testData/bzr/AtomPairs.sqlt')
    d = conn.GetData('atompairs', fields='count(*)')
    self.assertEqual(d[0][0], 10)

    conn = DbConnect('testData/bzr/Descriptors.sqlt')
    d = conn.GetData('descriptors_v1', fields='count(*)')
    self.assertEqual(d[0][0], 10)

    conn = DbConnect('testData/bzr/Fingerprints.sqlt')
    d = conn.GetData('rdkitfps', fields='count(*)')
    self.assertEqual(d[0][0], 10)
    d = None
    conn.KillCursor()

    p = subprocess.Popen((sys.executable, 'CreateDb.py', '--dbDir=testData/bzr', '--molFormat=smiles',
                          '--updateDb', 'testData/bzr.2.smi'))
    res = p.wait()
    self.assertFalse(res)
    p = None

    self.assertTrue(os.path.exists('testData/bzr/Compounds.sqlt'))
    self.assertTrue(os.path.exists('testData/bzr/AtomPairs.sqlt'))
    self.assertTrue(os.path.exists('testData/bzr/Descriptors.sqlt'))
    self.assertTrue(os.path.exists('testData/bzr/Fingerprints.sqlt'))

    conn = DbConnect('testData/bzr/Compounds.sqlt')
    d = conn.GetData('molecules', fields='count(*)')
    self.assertEqual(d[0][0], 20)

    conn = DbConnect('testData/bzr/AtomPairs.sqlt')
    d = conn.GetData('atompairs', fields='count(*)')
    self.assertEqual(d[0][0], 20)

    conn = DbConnect('testData/bzr/Descriptors.sqlt')
    d = conn.GetData('descriptors_v1', fields='count(*)')
    self.assertEqual(d[0][0], 20)

    conn = DbConnect('testData/bzr/Fingerprints.sqlt')
    d = conn.GetData('rdkitfps', fields='count(*)')
    self.assertEqual(d[0][0], 20)


if __name__ == '__main__':
  unittest.main()