mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-04 21:54:27 +08:00
67f507a15c
* cmake modernization - get rid of some warnings - switch to what I hope is the correct way of doing things - bump min cmake version to 3.16 - bump min boost version to 1.70 This builds on linux * remove some usages of PYTHON_EXECUTABLE * remove old-school python usage from coverage tests * remove unused CI file * bump boost version for windows builds to 1.84 * still trying to get the ci builds working * typo * eventually the CI will work * robustify some tests
587 lines
21 KiB
Python
587 lines
21 KiB
Python
# $Id$
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#
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# Copyright (C) 2007 greg Landrum
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#
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# @@ All Rights Reserved @@
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#
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import os
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import subprocess
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import sys
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import unittest
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from rdkit import RDConfig
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from rdkit.Dbase.DbConnection import DbConnect
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import sys
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import pytest
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class TestCase(unittest.TestCase):
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# pytest fixture to make sure we're working in the source dir
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@pytest.fixture(autouse=True)
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def change_test_dir(self, request, monkeypatch):
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monkeypatch.chdir(request.fspath.dirname)
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def test1Create(self):
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p = subprocess.Popen((sys.executable, 'CreateDb.py', '--dbDir=testData/bzr',
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'--molFormat=smiles', 'testData/bzr.smi'))
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res = p.wait()
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self.assertFalse(res)
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p = None
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self.assertTrue(os.path.exists('testData/bzr/Compounds.sqlt'))
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self.assertTrue(os.path.exists('testData/bzr/AtomPairs.sqlt'))
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self.assertTrue(os.path.exists('testData/bzr/Descriptors.sqlt'))
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self.assertTrue(os.path.exists('testData/bzr/Fingerprints.sqlt'))
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conn = DbConnect('testData/bzr/Compounds.sqlt')
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d = conn.GetData('molecules', fields='count(*)')
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self.assertTrue(d[0][0] == 10)
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conn = DbConnect('testData/bzr/AtomPairs.sqlt')
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d = conn.GetData('atompairs', fields='count(*)')
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self.assertTrue(d[0][0] == 10)
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conn = DbConnect('testData/bzr/Descriptors.sqlt')
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d = conn.GetData('descriptors_v1', fields='count(*)')
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self.assertTrue(d[0][0] == 10)
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conn = DbConnect('testData/bzr/Fingerprints.sqlt')
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d = conn.GetData('rdkitfps', fields='count(*)')
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self.assertTrue(d[0][0] == 10)
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p = subprocess.Popen((sys.executable, 'CreateDb.py', '--dbDir=testData/bzr', '--molFormat=sdf',
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'--doGobbi2D', 'testData/bzr.sdf'))
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res = p.wait()
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self.assertFalse(res)
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p = None
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self.assertTrue(os.path.exists('testData/bzr/Compounds.sqlt'))
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self.assertTrue(os.path.exists('testData/bzr/AtomPairs.sqlt'))
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self.assertTrue(os.path.exists('testData/bzr/Descriptors.sqlt'))
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self.assertTrue(os.path.exists('testData/bzr/Fingerprints.sqlt'))
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conn = DbConnect('testData/bzr/Compounds.sqlt')
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d = conn.GetData('molecules', fields='count(*)')
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self.assertTrue(d[0][0] == 163)
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conn = DbConnect('testData/bzr/AtomPairs.sqlt')
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d = conn.GetData('atompairs', fields='count(*)')
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self.assertTrue(d[0][0] == 163)
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conn = DbConnect('testData/bzr/Descriptors.sqlt')
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d = conn.GetData('descriptors_v1', fields='count(*)')
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self.assertTrue(d[0][0] == 163)
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conn = DbConnect('testData/bzr/Fingerprints.sqlt')
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d = conn.GetData('rdkitfps', fields='count(*)')
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self.assertTrue(d[0][0] == 163)
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def test2_1SearchFPs(self):
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self.assertTrue(os.path.exists('testData/bzr/Compounds.sqlt'))
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self.assertTrue(os.path.exists('testData/bzr/AtomPairs.sqlt'))
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self.assertTrue(os.path.exists('testData/bzr/Descriptors.sqlt'))
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self.assertTrue(os.path.exists('testData/bzr/Fingerprints.sqlt'))
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p = subprocess.Popen((sys.executable, 'SearchDb.py', '--dbDir=testData/bzr', '--molFormat=sdf',
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'--topN=5', '--outF=testData/bzr/search.out', 'testData/bzr.sdf'))
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res = p.wait()
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self.assertFalse(res)
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p = None
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self.assertTrue(os.path.exists('testData/bzr/search.out'))
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with open('testData/bzr/search.out', 'r') as inF:
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lines = inF.readlines()
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self.assertTrue(len(lines) == 163)
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splitLs = [x.strip().split(',') for x in lines]
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for line in splitLs:
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lbl = line[0]
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i = 1
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nbrs = {}
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lastVal = 1.0
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while i < len(line):
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nbrs[line[i]] = line[i + 1]
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self.assertTrue(float(line[i + 1]) <= lastVal)
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lastVal = float(line[i + 1])
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i += 2
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self.assertTrue(lbl in nbrs)
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self.assertTrue(nbrs[lbl] == '1.000', nbrs[lbl])
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os.unlink('testData/bzr/search.out')
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def test2_2SearchAtomPairs(self):
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self.assertTrue(os.path.exists('testData/bzr/Compounds.sqlt'))
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self.assertTrue(os.path.exists('testData/bzr/AtomPairs.sqlt'))
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self.assertTrue(os.path.exists('testData/bzr/Descriptors.sqlt'))
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self.assertTrue(os.path.exists('testData/bzr/Fingerprints.sqlt'))
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p = subprocess.Popen(
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(sys.executable, 'SearchDb.py', '--dbDir=testData/bzr', '--molFormat=sdf', '--topN=5',
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'--outF=testData/bzr/search.out', '--similarityType=AtomPairs', 'testData/bzr.sdf'))
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res = p.wait()
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self.assertFalse(res)
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p = None
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self.assertTrue(os.path.exists('testData/bzr/search.out'))
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with open('testData/bzr/search.out', 'r') as inF:
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lines = inF.readlines()
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self.assertTrue(len(lines) == 163)
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splitLs = [x.strip().split(',') for x in lines]
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for line in splitLs:
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lbl = line[0]
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i = 1
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nbrs = {}
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lastVal = 1.0
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while i < len(line):
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nbrs[line[i]] = line[i + 1]
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self.assertTrue(float(line[i + 1]) <= lastVal)
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lastVal = float(line[i + 1])
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i += 2
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self.assertTrue(lbl in nbrs)
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self.assertTrue(nbrs[lbl] == '1.000')
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os.unlink('testData/bzr/search.out')
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def test2_3SearchTorsions(self):
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self.assertTrue(os.path.exists('testData/bzr/Compounds.sqlt'))
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self.assertTrue(os.path.exists('testData/bzr/AtomPairs.sqlt'))
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self.assertTrue(os.path.exists('testData/bzr/Descriptors.sqlt'))
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self.assertTrue(os.path.exists('testData/bzr/Fingerprints.sqlt'))
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p = subprocess.Popen((sys.executable, 'SearchDb.py', '--dbDir=testData/bzr', '--molFormat=sdf',
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'--topN=5', '--outF=testData/bzr/search.out',
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'--similarityType=TopologicalTorsions', 'testData/bzr.sdf'))
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res = p.wait()
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self.assertFalse(res)
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p = None
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self.assertTrue(os.path.exists('testData/bzr/search.out'))
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with open('testData/bzr/search.out', 'r') as inF:
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lines = inF.readlines()
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self.assertTrue(len(lines) == 163)
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splitLs = [x.strip().split(',') for x in lines]
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for line in splitLs:
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lbl = line[0]
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i = 1
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nbrs = {}
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lastVal = 1.0
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while i < len(line):
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nbrs[line[i]] = line[i + 1]
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self.assertTrue(float(line[i + 1]) <= lastVal)
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lastVal = float(line[i + 1])
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i += 2
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self.assertTrue(lbl in nbrs)
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self.assertTrue(nbrs[lbl] == '1.000')
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os.unlink('testData/bzr/search.out')
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def test2_4SearchProps(self):
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self.assertTrue(os.path.exists('testData/bzr/Compounds.sqlt'))
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self.assertTrue(os.path.exists('testData/bzr/AtomPairs.sqlt'))
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self.assertTrue(os.path.exists('testData/bzr/Descriptors.sqlt'))
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self.assertTrue(os.path.exists('testData/bzr/Fingerprints.sqlt'))
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p = subprocess.Popen((sys.executable, 'SearchDb.py', '--dbDir=testData/bzr',
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'--outF=testData/bzr/search.out', '--query=activity<6.5'))
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res = p.wait()
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self.assertFalse(res)
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p = None
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self.assertTrue(os.path.exists('testData/bzr/search.out'))
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with open('testData/bzr/search.out', 'r') as inF:
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lines = inF.readlines()
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self.assertTrue(len(lines) == 30)
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os.unlink('testData/bzr/search.out')
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p = subprocess.Popen((sys.executable, 'SearchDb.py', '--dbDir=testData/bzr',
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'--outF=testData/bzr/search.out', '--query=activity<6.5'))
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res = p.wait()
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self.assertFalse(res)
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p = None
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self.assertTrue(os.path.exists('testData/bzr/search.out'))
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with open('testData/bzr/search.out', 'r') as inF:
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lines = inF.readlines()
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self.assertTrue(len(lines) == 30)
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os.unlink('testData/bzr/search.out')
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def test2_5SearchSmarts(self):
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p = subprocess.Popen((
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sys.executable,
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'SearchDb.py',
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'--dbDir=testData/bzr',
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'--outF=testData/bzr/search.out',
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'--smarts=cncncc',
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))
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res = p.wait()
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self.assertFalse(res)
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p = None
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self.assertTrue(os.path.exists('testData/bzr/search.out'))
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with open('testData/bzr/search.out', 'r') as inF:
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lines = inF.readlines()
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self.assertEqual(len(lines), 49)
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os.unlink('testData/bzr/search.out')
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if os.path.exists('/dev/null'):
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p = subprocess.Popen((
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sys.executable,
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'SearchDb.py',
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'--dbDir=testData/bzr',
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'--outF=/dev/null',
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'--smilesOut=testData/bzr/search.out',
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'--smarts=cncncc',
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))
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else:
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p = subprocess.Popen((
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sys.executable,
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'SearchDb.py',
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'--dbDir=testData/bzr',
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'--outF=testData/crud.out',
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'--smilesOut=testData/bzr/search.out',
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'--smarts=cncncc',
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))
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res = p.wait()
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self.assertFalse(res)
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p = None
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self.assertTrue(os.path.exists('testData/bzr/search.out'))
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with open('testData/bzr/search.out', 'r') as inF:
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lines = inF.readlines()
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self.assertEqual(len(lines), 49)
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os.unlink('testData/bzr/search.out')
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if os.path.exists('testData/crud.out'):
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os.unlink('testData/crud.out')
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p = subprocess.Popen((
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sys.executable,
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'SearchDb.py',
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'--dbDir=testData/bzr',
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'--outF=testData/bzr/search.out',
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'--negate',
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'--smarts=cncncc',
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))
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res = p.wait()
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self.assertFalse(res)
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p = None
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self.assertTrue(os.path.exists('testData/bzr/search.out'))
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with open('testData/bzr/search.out', 'r') as inF:
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lines = inF.readlines()
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self.assertEqual(len(lines), 114)
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os.unlink('testData/bzr/search.out')
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def test2_6SearchBoth(self):
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p = subprocess.Popen(
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(sys.executable, 'SearchDb.py', '--dbDir=testData/bzr', '--outF=testData/bzr/search.out',
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'--query=activity<6.5', '--smarts=cncncc'))
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res = p.wait()
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self.assertFalse(res)
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p = None
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self.assertTrue(os.path.exists('testData/bzr/search.out'))
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with open('testData/bzr/search.out', 'r') as inF:
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lines = inF.readlines()
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self.assertEqual(len(lines), 5)
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os.unlink('testData/bzr/search.out')
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p = subprocess.Popen(
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(sys.executable, 'SearchDb.py', '--dbDir=testData/bzr', '--outF=testData/bzr/search.out',
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'--query=activity<6.5', '--smarts=cncncc', '--negate'))
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res = p.wait()
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self.assertFalse(res)
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p = None
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self.assertTrue(os.path.exists('testData/bzr/search.out'))
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with open('testData/bzr/search.out', 'r') as inF:
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lines = inF.readlines()
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self.assertEqual(len(lines), 25)
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os.unlink('testData/bzr/search.out')
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def test2_7SearchGobbi(self):
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self.assertTrue(os.path.exists('testData/bzr/Compounds.sqlt'))
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self.assertTrue(os.path.exists('testData/bzr/AtomPairs.sqlt'))
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self.assertTrue(os.path.exists('testData/bzr/Descriptors.sqlt'))
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self.assertTrue(os.path.exists('testData/bzr/Fingerprints.sqlt'))
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p = subprocess.Popen(
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(sys.executable, 'SearchDb.py', '--dbDir=testData/bzr', '--molFormat=sdf', '--topN=5',
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'--outF=testData/bzr/search.out', '--similarityType=Gobbi2D', 'testData/bzr.sdf'))
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res = p.wait()
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self.assertFalse(res)
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p = None
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self.assertTrue(os.path.exists('testData/bzr/search.out'))
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with open('testData/bzr/search.out', 'r') as inF:
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lines = inF.readlines()
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self.assertTrue(len(lines) == 163)
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splitLs = [x.strip().split(',') for x in lines]
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for line in splitLs:
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lbl = line[0]
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i = 1
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nbrs = {}
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lastVal = 1.0
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while i < len(line):
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nbrs[line[i]] = line[i + 1]
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self.assertTrue(float(line[i + 1]) <= lastVal)
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lastVal = float(line[i + 1])
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i += 2
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self.assertTrue(lbl in nbrs)
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self.assertTrue(nbrs[lbl] == '1.000')
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self.assertEqual(splitLs[0][0], 'Adinazolam')
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self.assertEqual(splitLs[0][3], 'alpha-hydroxytriazolam')
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self.assertEqual(splitLs[0][4], '0.631')
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os.unlink('testData/bzr/search.out')
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def test2_8SearchThresh(self):
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self.assertTrue(os.path.exists('testData/bzr/Compounds.sqlt'))
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self.assertTrue(os.path.exists('testData/bzr/AtomPairs.sqlt'))
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self.assertTrue(os.path.exists('testData/bzr/Descriptors.sqlt'))
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self.assertTrue(os.path.exists('testData/bzr/Fingerprints.sqlt'))
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p = subprocess.Popen(
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(sys.executable, 'SearchDb.py', '--dbDir=testData/bzr', '--molFormat=sdf', '--simThresh=0.7',
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'--outF=testData/bzr/search.out', 'testData/bzr_q1.mol'))
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res = p.wait()
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self.assertFalse(res)
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p = None
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self.assertTrue(os.path.exists('testData/bzr/search.out'))
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with open('testData/bzr/search.out', 'r') as inF:
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lines = inF.readlines()
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self.assertTrue(len(lines) == 1)
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splitL = lines[0].strip().split(',')
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splitL.pop(0)
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for i in range(0, len(splitL), 2):
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v = float(splitL[i + 1])
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self.assertTrue(v > 0.7)
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os.unlink('testData/bzr/search.out')
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def test4CreateOptions(self):
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for fn in ('Compounds.sqlt', 'AtomPairs.sqlt', 'Descriptors.sqlt', 'Fingerprints.sqlt'):
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if os.path.exists(f'testData/bzr/{fn}'):
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try:
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os.unlink(f'testData/bzr/{fn}')
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except PermissionError:
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pass
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p = subprocess.Popen((sys.executable, 'CreateDb.py', '--dbDir=testData/bzr',
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'--molFormat=smiles', '--noExtras', '--noSmiles', 'testData/bzr.smi'))
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res = p.wait()
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self.assertFalse(res)
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p = None
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self.assertTrue(os.path.exists('testData/bzr/Compounds.sqlt'))
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self.assertFalse(os.path.exists('testData/bzr/AtomPairs.sqlt'))
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self.assertFalse(os.path.exists('testData/bzr/Descriptors.sqlt'))
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self.assertFalse(os.path.exists('testData/bzr/Fingerprints.sqlt'))
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conn = DbConnect('testData/bzr/Compounds.sqlt')
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d = conn.GetData('molecules', fields='count(*)')
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self.assertEqual(d[0][0], 10)
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d = conn.GetData('molecules', fields='*')
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self.assertEqual(len(d), 10)
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cns = [x.lower() for x in d.GetColumnNames()]
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self.assertFalse('smiles' in cns)
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conn = None
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d = None
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for fn in ('Compounds.sqlt', 'AtomPairs.sqlt', 'Descriptors.sqlt', 'Fingerprints.sqlt'):
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if os.path.exists(f'testData/bzr/{fn}'):
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try:
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os.unlink(f'testData/bzr/{fn}')
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except PermissionError:
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pass
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p = subprocess.Popen((sys.executable, 'CreateDb.py', '--dbDir=testData/bzr',
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'--molFormat=smiles', '--noSmiles', '--noFingerprints', '--noLayeredFps',
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'--noMorganFps', '--noPairs', '--noDescriptors', 'testData/bzr.smi'))
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res = p.wait()
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self.assertFalse(res)
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p = None
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self.assertTrue(os.path.exists('testData/bzr/Compounds.sqlt'))
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self.assertFalse(os.path.exists('testData/bzr/AtomPairs.sqlt'))
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self.assertFalse(os.path.exists('testData/bzr/Descriptors.sqlt'))
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self.assertFalse(os.path.exists('testData/bzr/Fingerprints.sqlt'))
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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):
|
|
for fn in ('Compounds.sqlt', 'AtomPairs.sqlt', 'Descriptors.sqlt', 'Fingerprints.sqlt'):
|
|
if os.path.exists(f'testData/bzr/{fn}'):
|
|
try:
|
|
os.unlink(f'testData/bzr/{fn}')
|
|
except PermissionError:
|
|
pass
|
|
|
|
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()
|