#  $Id$
#
#  Copyright (c) 2008, Novartis Institutes for BioMedical Research Inc.
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#       notice, this list of conditions and the following disclaimer.
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#       with the distribution.
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#       nor the names of its contributors may be used to endorse or promote 
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# LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
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# Created by Greg Landrum, September 2006
#
from rdkit import Chem
from rdkit.Chem import rdSLNParse
from rdkit import Geometry
from rdkit import RDConfig
import unittest
import os, sys


class TestCase(unittest.TestCase):

  def setUp(self):
    self.dataDir = os.path.join(RDConfig.RDBaseDir, 'Code', 'GraphMol', 'SLNParse', 'testData')

  def test1Basics(self):
    m1 = rdSLNParse.MolFromSLN('CH3CH3')
    self.failUnless(m1)
    self.failUnless(m1.GetNumAtoms() == 2)

    m1 = rdSLNParse.MolFromSLN('C[1]H:CH:CH:CH:CH:CH:@1')
    self.failUnless(m1)
    self.failUnless(m1.GetNumAtoms() == 6)

  def test2Queries(self):
    patt = rdSLNParse.MolFromQuerySLN('C[HC=2]~O')
    self.failUnless(patt)
    self.failUnless(patt.GetNumAtoms() == 2)

    m = Chem.MolFromSmiles('COCC=O')
    self.failUnless(m.HasSubstructMatch(patt))
    ms = m.GetSubstructMatches(patt)
    self.failUnless(len(ms) == 1)


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