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from __future__ import print_function
from rdkit import RDConfig
from rdkit import Chem
import unittest, os.path
import sascorer
print(sascorer.__file__)
class TestCase(unittest.TestCase):
def test1(self):
with open('data/zim.100.txt') as f:
testData = [x.strip().split('\t') for x in f]
testData.pop(0)
for row in testData:
smi = row[0]
m = Chem.MolFromSmiles(smi)
tgt = float(row[2])
val = sascorer.calculateScore(m)
self.assertAlmostEqual(tgt, val, 3)
if __name__ == '__main__':
import sys, getopt, re
doLong = 0
if len(sys.argv) > 1:
args, extras = getopt.getopt(sys.argv[1:], 'l')
for arg, val in args:
if arg == '-l':
doLong = 1
sys.argv.remove('-l')
if doLong:
for methName in dir(TestCase):
if re.match('_test', methName):
newName = re.sub('_test', 'test', methName)
exec('TestCase.%s = TestCase.%s' % (newName, methName))
unittest.main()
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