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# Created by Sereina Riniker, Aug 2013
""" unit testing code for molecule drawing
"""
from __future__ import print_function
from rdkit import RDConfig
import unittest, os, tempfile
from rdkit import Chem
from rdkit.Chem import Draw

import platform
if platform.system() == "Linux":
  import os, sys
  if not os.environ.get("DISPLAY", None):
    try:
      # Force matplotlib to not use any Xwindows backend.
      import matplotlib
      print("Forcing use of Agg renderer", file=sys.stderr)
      matplotlib.use('Agg')
    except ImportError:
      pass

try:
  from rdkit.Chem.Draw import SimilarityMaps as sm
except ImportError:
  sm = None
from rdkit.RDLogger import logger
logger = logger()


class TestCase(unittest.TestCase):

  def setUp(self):
    self.mol1 = Chem.MolFromSmiles('c1ccccc1')
    self.mol2 = Chem.MolFromSmiles('c1ccncc1')

  def testSimilarityMap(self):
    # Morgan2 BV
    refWeights = [0.5, 0.5, 0.5, -0.5, 0.5, 0.5]
    weights = sm.GetAtomicWeightsForFingerprint(
      self.mol1, self.mol2, lambda m, i: sm.GetMorganFingerprint(m, i, radius=2, fpType='bv'))
    for w, r in zip(weights, refWeights):
      self.assertEqual(w, r)

    fig, maxWeight = sm.GetSimilarityMapForFingerprint(
      self.mol1, self.mol2, lambda m, i: sm.GetMorganFingerprint(m, i, radius=2, fpType='bv'))
    self.assertEqual(maxWeight, 0.5)

    weights, maxWeight = sm.GetStandardizedWeights(weights)
    self.assertEqual(maxWeight, 0.5)
    refWeights = [1.0, 1.0, 1.0, -1.0, 1.0, 1.0]
    for w, r in zip(weights, refWeights):
      self.assertEqual(w, r)

    weights = sm.GetAtomicWeightsForFingerprint(
      self.mol1, self.mol2, lambda m, i: sm.GetMorganFingerprint(m, i, fpType='count'))
    self.assertTrue(weights[3] < 0)
    weights = sm.GetAtomicWeightsForFingerprint(
      self.mol1, self.mol2,
      lambda m, i: sm.GetMorganFingerprint(m, i, fpType='bv', useFeatures=True))
    self.assertTrue(weights[3] < 0)

    # hashed AP BV
    refWeights = [0.09523, 0.17366, 0.17366, -0.23809, 0.17366, 0.17366]
    weights = sm.GetAtomicWeightsForFingerprint(
      self.mol1, self.mol2, lambda m, i: sm.GetAPFingerprint(m, i, fpType='bv', nBits=1024))
    for w, r in zip(weights, refWeights):
      self.assertAlmostEqual(w, r, 4)

    weights = sm.GetAtomicWeightsForFingerprint(
      self.mol1, self.mol2, lambda m, i: sm.GetAPFingerprint(m, i, fpType='normal'))
    self.assertTrue(weights[3] < 0)
    weights = sm.GetAtomicWeightsForFingerprint(
      self.mol1, self.mol2, lambda m, i: sm.GetAPFingerprint(m, i, fpType='hashed'))
    self.assertTrue(weights[3] < 0)

    # hashed TT BV
    refWeights = [0.5, 0.5, -0.16666, -0.5, -0.16666, 0.5]
    weights = sm.GetAtomicWeightsForFingerprint(
      self.mol1, self.mol2,
      lambda m, i: sm.GetTTFingerprint(m, i, fpType='bv', nBits=1024, nBitsPerEntry=1))
    for w, r in zip(weights, refWeights):
      self.assertAlmostEqual(w, r, 4)

    weights = sm.GetAtomicWeightsForFingerprint(
      self.mol1, self.mol2, lambda m, i: sm.GetTTFingerprint(m, i, fpType='normal'))
    self.assertTrue(weights[3] < 0)
    weights = sm.GetAtomicWeightsForFingerprint(
      self.mol1, self.mol2, lambda m, i: sm.GetTTFingerprint(m, i, fpType='hashed'))
    self.assertTrue(weights[3] < 0)

    # RDK fingerprint BV
    refWeights = [0.42105, 0.42105, 0.42105, -0.32895, 0.42105, 0.42105]
    weights = sm.GetAtomicWeightsForFingerprint(
      self.mol1, self.mol2, lambda m, i: sm.GetRDKFingerprint(m, i, nBits=1024, nBitsPerHash=1))
    for w, r in zip(weights, refWeights):
      self.assertAlmostEqual(w, r, 4)

  def testSimilarityMapKWArgs(self):
    # Morgan2 BV
    m1 = Chem.MolFromSmiles('CC[C@](F)(Cl)c1ccccc1')
    m2 = Chem.MolFromSmiles('CC[C@@](F)(Cl)c1ccccc1')
    weights = sm.GetAtomicWeightsForFingerprint(
      m1, m2, lambda m, i: sm.GetAPFingerprint(m, atomId=i, includeChirality=False))
    for w in weights:
      self.assertAlmostEqual(w, 0.100, 4)
    weights = sm.GetAtomicWeightsForFingerprint(
      m1, m2, lambda m, i: sm.GetAPFingerprint(m, atomId=i, includeChirality=True))
    for i, w in enumerate(weights):
      if i != 2:
        self.assertAlmostEqual(w, 0.098, 3)
      else:
        self.assertAlmostEqual(w, -0.082, 3)

    weights = sm.GetAtomicWeightsForFingerprint(
      m1, m2, lambda m, i: sm.GetTTFingerprint(m, atomId=i, includeChirality=False))
    for w in weights:
      self.assertTrue(w > 0.0)
    weights = sm.GetAtomicWeightsForFingerprint(
      m1, m2, lambda m, i: sm.GetTTFingerprint(m, atomId=i, includeChirality=True))
    for i, w in enumerate(weights):
      if i > 4:
        self.assertTrue(w > 0.0)
      else:
        self.assertTrue(w < 0.0)

    weights = sm.GetAtomicWeightsForFingerprint(
      m1, m2, lambda m, i: sm.GetMorganFingerprint(m, radius=1, atomId=i, useChirality=False))
    weights2 = sm.GetAtomicWeightsForFingerprint(
      m1, m2, lambda m, i: sm.GetMorganFingerprint(m, radius=1, atomId=i, useChirality=True))
    # testing explicit values here seems silly, just check that the contribution of the
    # chiral center drops:
    self.assertTrue(weights[2] > weights2[2])


if __name__ == '__main__':
  try:
    import matplotlib
    from rdkit.Chem.Draw.mplCanvas import Canvas
  except ImportError:
    pass
  except RuntimeError:  # happens with GTK can't initialize
    pass
  else:
    unittest.main()
