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Fix UnitTestPandasTools for running without pandas installed. (#6299)

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* Make UnitTestPandasTools more robust to not having pandas present.

* Adjust gitignore to ignore additional test-generated files.
This commit is contained in:
Rocco Moretti
2023-04-19 09:48:28 -05:00
committed by GitHub
parent 294457a201
commit d1ac37e84c
2 changed files with 31 additions and 5 deletions
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19
.gitignore vendored
View File

@@ -88,18 +88,33 @@ __pycache__/
/Code/GraphMol/FileParsers/test_data/blah.sdf
/Code/GraphMol/FileParsers/test_data/blah_molsupplier.sdf
/Code/GraphMol/FileParsers/test_data/cdk2_stereo.sdf
/Code/GraphMol/FileParsers/test_data/cdk2_stereo_molsupplier.sdf
/Code/GraphMol/FileParsers/test_data/outNCI_few.sdf
/Code/GraphMol/FileParsers/test_data/outNCI_few.tdt
/Code/GraphMol/FileParsers/test_data/outNCI_few.sdf_molwriter.sdf
/Code/GraphMol/FileParsers/test_data/outNCI_few_molsupplier.sdf
/Code/GraphMol/FileParsers/test_data/outNCI_few_molwriter.sdf
/Code/GraphMol/FileParsers/test_data/outNCI_few_molwriter.tdt
/Code/GraphMol/FileParsers/test_data/outNCI_first_200.props.sdf
/Code/GraphMol/FileParsers/test_data/outNCI_first_200.props_molwriter.sdf
/Code/GraphMol/FileParsers/test_data/outSmiles.csv
/Code/GraphMol/FileParsers/test_data/outSmiles_molsupplier.csv
/Code/GraphMol/FileParsers/test_data/outSmiles_molwriter.csv
/Code/GraphMol/FileParsers/test_data/testSGroupsSample_V?000.mol
/Code/GraphMol/FileParsers/test_data/testSubstanceGroupsSample_V?000.mol
/Code/GraphMol/ForceFieldHelpers/UFF/test_data/Issue62.sdf
/Code/GraphMol/MolAlign/test_data/ref_e2_pyCrippenO3A.sdf
/Code/GraphMol/MolDraw2D/Comic_Neue.zip
/Code/GraphMol/MolTransforms/test_data/github4302_canon.sdf
/Code/GraphMol/Wrap/test_data/bilastine_trajectory.sdf
/Code/GraphMol/Wrap/test_data/outMaeWriter.mae
/Code/GraphMol/Wrap/test_data/outNCI_few.sdf
/Code/GraphMol/Wrap/test_data/outSmiles.txt
@@ -108,6 +123,10 @@ __pycache__/
/Projects/DbCLI/testData/bzr/
/rdkit/Chem/Draw/similarityMap1_out.svg
/rdkit/Chem/Draw/similarityMap1_out2.svg
/rdkit/Chem/Draw/similarityMap1_out3.svg
/rdkit/sping/tests/testallps.ps
/rdkit/ML/Data/test_data/testgeneral.dat.pkl

17
rdkit/Chem/UnitTestPandasTools.py
View File

@@ -20,15 +20,22 @@ except ImportError:
PandasTools.UninstallPandasTools()
@unittest.skipIf(PandasTools.pd is None, 'Pandas not installed, skipping')
@unittest.skipIf( (not hasattr(PandasTools, 'pd')) or 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'
self.df = None
super(TestPandasTools, self).__init__(methodName=methodName)
def initialize_dataframe(self):
# We only need to initialize the dataframe once, but we defer to actual running of the tests,
# as getTestFrame() needs pandas installed, and __init__() is run even in the absence of pandas.
if self.df is None:
self.df = getTestFrame()
self.df.index.name = 'IndexName'
def setUp(self):
self.initialize_dataframe()
PandasTools.InstallPandasTools()
PandasTools.ChangeMoleculeRendering(renderer='PNG')
PandasTools.pd.set_option('display.max_columns', None)
@@ -204,7 +211,7 @@ class TestPandasTools(unittest.TestCase):
['F[*:2]', 'Cl[*:2]', 'O[*:2]', 'F[*:2]', 'F[*:2]'])
@unittest.skipIf(PandasTools.pd is None, 'Pandas not installed, skipping')
@unittest.skipIf( (not hasattr(PandasTools, 'pd')) or PandasTools.pd is None, 'Pandas not installed, skipping')
class TestLoadSDF(unittest.TestCase):
gz_filename = os.path.join(RDConfig.RDCodeDir, 'Chem', 'test_data', 'pandas_load.sdf.gz')
@@ -267,7 +274,7 @@ class TestLoadSDF(unittest.TestCase):
self.assertEqual(set(df.columns), set("ID prop1 prop2 prop3".split()))
@unittest.skipIf(PandasTools.pd is None, 'Pandas not installed, skipping')
@unittest.skipIf( (not hasattr(PandasTools, 'pd')) or PandasTools.pd is None, 'Pandas not installed, skipping')
class TestWriteSDF(unittest.TestCase):
def setUp(self):