rdkit-data 201603.5-2 / usr / share / RDKit / Data / Pains / test_data / run_tests.py

#
# Copyright (C) 2015 Greg Landrum
#   This file is part of the RDKit.
#   The contents are covered by the terms of the BSD license
#   which is included in the file license.txt, found at the root
#   of the RDKit source tree.
#
from __future__ import print_function

import unittest,os,csv
from rdkit import Chem,RDConfig

class TestCase(unittest.TestCase):
  def setUp(self):
    self.basePath=os.path.join(RDConfig.RDDataDir,'Pains')
    self.painsFile = os.path.join(self.basePath,'wehi_pains.csv')
    with open(self.painsFile,'r') as inf:
      self.painsDefs = [x for x in csv.reader(inf)]
    self.matchers = [Chem.MolFromSmarts(x[0],mergeHs=True) for x in self.painsDefs]

  def test1(self):
    " molecules that we know should match "
    with open(os.path.join(self.basePath,'test_data','test_set3.txt'),'r') as inf:
      testData = [x.strip().split() for x in inf if x[0] != '#']
    for line in testData:
      self.assertEqual(len(line),5)
      id_ = int(line[0])
      m = Chem.MolFromSmiles(line[2])
      self.assertTrue(m is not None)
      self.assertTrue(m.HasSubstructMatch(self.matchers[id_]))
      self.assertTrue(Chem.AddHs(m).HasSubstructMatch(self.matchers[id_]))      

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