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from rdkit import RDConfig
from rdkit import Chem
import unittest,os.path
import sascorer
print sascorer.__file__
class TestCase(unittest.TestCase):
def test1(self):
testData = [x.strip().split('\t') for x in file('data/zim.100.txt').readlines()]
testData.pop(0)
for row in testData:
smi = row[0]
m = Chem.MolFromSmiles(smi)
tgt = float(row[2])
val = sascorer.calculateScore(m)
self.failUnlessAlmostEqual(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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