def test_DataCleaner_feature_na_method(self):
dc = DataCleaner(max_na_frac=0, feature_na_method="drop")
df = self.test_df
df["LUMO_energy"].iloc[40] = np.nan
df["LUMO_energy"].iloc[110] = np.nan
# Test normal dropping with transformation
dffit = df.iloc[:100]
fitted = dc.fit_transform(dffit, target=self.target)
self.assertNotIn("LUMO_energy", fitted.columns)
dftrans = df.iloc[100:]
tranz = dc.transform(dftrans, target=self.target)
self.assertNotIn("LUMO_energy", tranz.columns)
# Test filling
dc2 = DataCleaner(max_na_frac=0, feature_na_method="fill")
fitted = dc2.fit_transform(dffit, target=self.target)
true = fitted["LUMO_energy"].iloc[39]
filled = fitted["LUMO_energy"].iloc[40]
self.assertAlmostEqual(true, filled, places=10)
self.assertTupleEqual((100, 417), fitted.shape)
# Test mean
dcmean = DataCleaner(max_na_frac=0, feature_na_method="mean")
df["minimum X"].iloc[99] = np.nan
minimum_x = dffit["minimum X"]
mean_min_x = minimum_x[~minimum_x.isnull()].mean()
fitted = dcmean.fit_transform(dffit, target=self.target)
self.assertAlmostEqual(fitted["minimum X"].iloc[99],
mean_min_x,
places=10)
def test_DataCleaner_sample_na_method(self):
df = self.test_df
df['HOMO_energy'].loc[40] = np.nan
df['HOMO_energy'].loc[110] = np.nan
# Test when transform method is fill
dc = DataCleaner(max_na_frac=0.9,
feature_na_method="drop",
na_method_fit="drop",
na_method_transform="fill")
dffit = df.loc[:100]
fitted = dc.fit_transform(dffit, target=self.target)
test_shape = tuple(np.subtract(dffit.shape, (1, 0)).tolist())
self.assertTupleEqual(fitted.shape, test_shape) # minus one sample
dftrans = df.iloc[100:]
tranz = dc.transform(dftrans, target=self.target)
self.assertTupleEqual(tranz.shape, dftrans.shape)
# Test when transform method is mean
dc2 = DataCleaner(max_na_frac=0.9,
feature_na_method="drop",
na_method_fit="drop",
na_method_transform="mean")
fitted = dc2.fit_transform(dffit, target=self.target)
test_shape = tuple(np.subtract(dffit.shape, (1, 0)).tolist())
self.assertTupleEqual(fitted.shape, test_shape) # minus one sample
dftrans = df.loc[100:]
tranz = dc2.transform(dftrans, target=self.target)
self.assertTupleEqual(tranz.shape, dftrans.shape)
mean = dftrans.drop(110)["HOMO_energy"].mean()
self.assertAlmostEqual(tranz["HOMO_energy"].loc[110], mean)
def test_DataCleaner_na_method_feature_sample_interaction(self):
dc = DataCleaner(
max_na_frac=0.01,
feature_na_method="mean",
na_method_transform="fill",
na_method_fit="fill",
)
df = self.test_df
# Should be dropped
df["maximum X"] = [np.nan] * len(df)
# Should be filled via mean
df["range X"] = [np.nan] * 100 + df["range X"].iloc[100:].tolist()
# Should be filled by 39
df["minimum X"].iloc[40] = np.nan
mean = df["range X"].loc[~df["range X"].isnull()].mean()
df = dc.fit_transform(df, self.target)
self.assertNotIn("maximum X", df.columns)
self.assertIn("range X", df.columns)
for r in df["range X"].iloc[:100]:
self.assertAlmostEqual(r, mean, places=5)
self.assertIn("minimum X", df.columns)
self.assertEqual(df["minimum X"].iloc[40], df["minimum X"].iloc[39])
def test_DataCleaner(self):
"""
A basic test ensuring Preprocess can handle numerical features and
features/targets that may be strings but should be numbers.
Returns: None
"""
df = self.test_df
target = 'gap expt'
dc = DataCleaner()
# Test the case of numbers as strings
df[target] = df[target].astype(str)
df = dc.fit_transform(df, target)
self.assertAlmostEqual(df[target].iloc[0], 0.35)
# Test if there is an nan in target
df[target].iloc[8] = np.nan
df = dc.fit_transform(df, target)
self.assertEqual(df.shape[0], self.test_df.shape[0] - 1)
# Test if there is an nan in feature
df['HOMO_energy'].iloc[40] = np.nan
df = dc.fit_transform(df, target)
self.assertEqual(df.shape[0], self.test_df.shape[0] - 2)
# Test if nan threshold is exceeded for a feature
df["LUMO_energy"].iloc[:-2] = [np.nan] * (df.shape[0] - 2)
df = dc.fit_transform(df, target)
self.assertEqual(df.shape[1], self.test_df.shape[1] - 1)
# test transferability
df2 = self.test_df
df2 = df2.drop(columns=[target])
df2 = dc.transform(df2, target)
self.assertFalse(compare_columns(df, df2, ignore=target)["mismatch"])
self.assertTrue(target not in df2.columns)