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#
# 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.
#
import csv
import os
import unittest
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()
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