File: UnitTestIPython.py

package info (click to toggle)
rdkit 202009.4-1
  • links: PTS, VCS
  • area: main
  • in suites: bullseye
  • size: 129,624 kB
  • sloc: cpp: 288,030; python: 75,571; java: 6,999; ansic: 5,481; sql: 1,968; yacc: 1,842; lex: 1,254; makefile: 572; javascript: 461; xml: 229; fortran: 183; sh: 134; cs: 93
file content (50 lines) | stat: -rw-r--r-- 1,418 bytes parent folder | download | duplicates (2)
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
#
#  Copyright (C) 2016  greg Landrum
#
#   @@ All Rights Reserved @@
#  This file is part of the RDKit.
#  The contents are covered by the terms of the BSD license
#  which is included in the file license.txt, found at the root
#  of the RDKit source tree.
#
""" unit testing code for IPython/Jupyter integration
"""
import unittest
from rdkit import Chem
from rdkit.Chem import Draw
try:
  from rdkit.Chem.Draw import IPythonConsole
  from IPython.core.display import SVG
except ImportError:
  IPythonConsole = None


class TestCase(unittest.TestCase):

  def setUp(self):
    if IPythonConsole is not None and Draw.MolsToGridImage != IPythonConsole.ShowMols:
      IPythonConsole.InstallIPythonRenderer()
    self.mol = Chem.MolFromSmiles('c1c(C[15NH3+])ccnc1[C@](Cl)(Br)[C@](Cl)(Br)F')

  def tearDown(self):
    if IPythonConsole is not None:
      IPythonConsole.UninstallIPythonRenderer()

  @unittest.skipIf(IPythonConsole is None, 'IPython not available')
  def testGithub1089(self):
    m = Chem.MolFromSmiles('CCCC')

    IPythonConsole.ipython_useSVG = False
    res = Draw.MolsToGridImage((m, m))
    self.assertFalse(isinstance(res, SVG))

    res = Draw.MolsToGridImage((m, m), useSVG=True)
    self.assertTrue(isinstance(res, SVG))

    IPythonConsole.ipython_useSVG = True
    res = Draw.MolsToGridImage((m, m))
    self.assertTrue(isinstance(res, SVG))


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