# $Id$
#
from rdkit import Chem
from rdkit.Chem import rdReducedGraphs as rdRG
from rdkit import RDConfig
import numpy
import unittest


class TestCase(unittest.TestCase):

  def setUp(self):
    pass

  def test1(self):
    m = Chem.MolFromSmiles('OCCc1ccccc1')
    mrg = rdRG.GenerateMolExtendedReducedGraph(m)
    mrg.UpdatePropertyCache(False)
    self.failUnlessEqual('*cCCO', Chem.MolToSmiles(mrg))

    m = Chem.MolFromSmiles('OCCC1CCCCC1')
    mrg = rdRG.GenerateMolExtendedReducedGraph(m)
    mrg.UpdatePropertyCache(False)
    self.failUnlessEqual('*CCCO', Chem.MolToSmiles(mrg))

  def test2(self):
    m = Chem.MolFromSmiles('OCCc1ccccc1')
    mrg = rdRG.GenerateMolExtendedReducedGraph(m)
    mrg.UpdatePropertyCache(False)
    self.failUnlessEqual('*cCCO', Chem.MolToSmiles(mrg))

    fp1 = rdRG.GenerateErGFingerprintForReducedGraph(mrg)
    fp2 = rdRG.GetErGFingerprint(m)
    md = max(abs(fp1 - fp2))
    self.failUnless(md < 1e-4)

  def test3(self):
    m = Chem.MolFromSmiles('OCCc1ccccc1')
    fp1 = rdRG.GetErGFingerprint(m)
    m = Chem.MolFromSmiles('OCCC1CC=CC=C1')
    fp2 = rdRG.GetErGFingerprint(m)

    md = max(abs(fp1 - fp2))
    self.failUnlessAlmostEqual(0.0, md, 4)

  def test4(self):
    m = Chem.MolFromSmiles('OCCc1ccccc1')
    fp1 = rdRG.GetErGFingerprint(m)
    fp2 = rdRG.GetErGFingerprint(m, fuzzIncrement=0.1)

    md = max(abs(fp1 - fp2))
    self.failUnlessAlmostEqual(0.2, md, 4)


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