def test_molge(self):
# We want to have the default RDkit functionality for testing
PandasTools.UninstallPandasTools()
molge = PandasTools._molge
mol1 = Chem.MolFromSmiles('CCC')
mol2 = Chem.MolFromSmiles('CC')
mol3 = Chem.MolFromSmiles('CN')
self.assertFalse(molge(mol1, None))
self.assertFalse(molge(None, mol1))
self.assertFalse(hasattr(mol1, '_substructfp'))
self.assertFalse(hasattr(mol2, '_substructfp'))
self.assertFalse(hasattr(mol1, '__sssAtoms'))
self.assertFalse(hasattr(mol2, '__sssAtoms'))
self.assertTrue(molge(mol1, mol2))
self.assertEqual(mol1.__dict__['__sssAtoms'], [0, 1])
PandasTools.highlightSubstructures = False
self.assertTrue(molge(mol1, mol2))
self.assertEqual(mol1.__dict__['__sssAtoms'], [])
PandasTools.highlightSubstructures = True
self.assertFalse(molge(mol2, mol1))
self.assertEqual(mol2.__dict__['__sssAtoms'], [])
self.assertFalse(molge(mol1, mol3))
self.assertEqual(mol1.__dict__['__sssAtoms'], [])
def test_RestoreMonkeyPatch(self):
sio = getStreamIO(methane + peroxide)
df = PandasTools.LoadSDF(sio)
html = df.to_html()
self.assertIn('data:image/png;base64', html)
self.assertIn('table', html)
PandasTools.UninstallPandasTools()
html = df.to_html()
self.assertNotIn('data:image/png;base64', html)
self.assertIn('rdkit.Chem.rdchem.Mol', html)
self.assertIn('table', html)
PandasTools.InstallPandasTools()
html = df.to_html()
self.assertIn('data:image/png;base64', html)
self.assertIn('table', html)
PandasTools.UninstallPandasTools()
html = df.to_html()
self.assertNotIn('data:image/png;base64', html)
self.assertIn('rdkit.Chem.rdchem.Mol', html)
self.assertIn('table', html)
def tearDown(self):
PandasTools.molRepresentation = self._molRepresentation
PandasTools.highlightSubstructures = self._highlightSubstructures
PandasTools.UninstallPandasTools()
import unittest
import tempfile
import shutil
import os
import gzip
import doctest
if (getattr(doctest, 'ELLIPSIS_MARKER')):
doctest.ELLIPSIS_MARKER = '*...*'
try:
import IPython
except ImportError:
IPython = None
# We make sure that we don't mess up the Mol methods for the rest of the tests
PandasTools.UninstallPandasTools()
@unittest.skipIf(PandasTools.pd is None, 'Pandas not installed, skipping')
class TestPandasTools(unittest.TestCase):
def __init__(self, methodName='runTest'):
self.df = getTestFrame()
self.df.index.name = 'IndexName'
super(TestPandasTools, self).__init__(methodName=methodName)
def setUp(self):
PandasTools.InstallPandasTools()
PandasTools.ChangeMoleculeRendering(renderer='PNG')
PandasTools.pd.set_option('display.max_columns', None)
self._molRepresentation = PandasTools.molRepresentation
self._highlightSubstructures = PandasTools.highlightSubstructures
