chemotools 0.0.27__py3-none-any.whl → 0.0.28__py3-none-any.whl

chemotools/scale/point_scaler.py

@@ -114,7 +114,5 @@ class PointScaler(OneToOneFeatureMixin, BaseEstimator, TransformerMixin):
         return X_.reshape(-1, 1) if X_.ndim == 1 else X_
     
     def _find_index(self, target: float) -> int:
-        if self.wavenumbers is None:
-            return target
         wavenumbers = np.array(self.wavenumbers)
         return np.argmin(np.abs(wavenumbers - target))

chemotools/variable_selection/range_cut.py

@@ -130,7 +130,5 @@ class RangeCut(OneToOneFeatureMixin, BaseEstimator, TransformerMixin):
         return X_[:, self.start_index_ : self.end_index_]
 
     def _find_index(self, target: float) -> int:
-        if self.wavenumbers is None:
-            return target
         wavenumbers = np.array(self.wavenumbers)
         return np.argmin(np.abs(wavenumbers - target))

{chemotools-0.0.27.dist-info → chemotools-0.0.28.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: chemotools
-Version: 0.0.27
+Version: 0.0.28
 Summary: Package to integrate chemometrics in scikit-learn pipelines
 Home-page: https://github.com/paucablop/chemotools
 Author: Pau Cabaneros Lopez

{chemotools-0.0.27.dist-info → chemotools-0.0.28.dist-info}/RECORD

@@ -2,15 +2,17 @@ chemotools/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
 chemotools/baseline/__init__.py,sha256=W61mEZU_9-sVGRkP2MJOIhd6e9KsOS1BYjxm1NOMIyM,373
 chemotools/baseline/air_pls.py,sha256=qn03l66IrxW7woFbRmRqCmfZHzQ7KKW8A7ogTxTHKo0,5443
 chemotools/baseline/ar_pls.py,sha256=OY2cpU2X6KIBR9ag3PAJXo_uQbniIV58zbUJxCxvZWs,4736
-chemotools/baseline/constant_baseline_correction.py,sha256=m6GKTAaCSjIjOK4Q3OHqdle5IyB4KFu04FzQofYt-oU,4221
+chemotools/baseline/constant_baseline_correction.py,sha256=97xpKOBOwT5EhrD5tf32ZfkyZpf0_bL-VtyUFng1hn4,4158
 chemotools/baseline/cubic_spline_correction.py,sha256=PCHqR7TAhbdlTZrxgedlk0PU0kRUwQd_jymh0g-ieo8,3311
 chemotools/baseline/linear_correction.py,sha256=6Sw2n4QTvIDKWRdJpFD48hMvOEwqbctUAQLF1WwcoXs,3381
 chemotools/baseline/non_negative.py,sha256=17_82l95U9kgoQ3Pdz3-jGv8B51JzqPdHODt6PegWRw,2864
 chemotools/baseline/polynomial_correction.py,sha256=caP866fwZb7PASyz6oezgg8hdZtFMT0EimK89TGSTSc,4059
 chemotools/baseline/subtract_reference.py,sha256=Pht87XadXK0URq2fun66OHaUk_cx56AkF84ta3VJy_8,3441
-chemotools/datasets/__init__.py,sha256=yarhf-7bKB-mbStdWfi9LA_apOusoxY5A9bcwyzj10M,85
-chemotools/datasets/_base.py,sha256=ArZrVRW5m5yO13iK_EycvV8gheiWKR9hoSZCD_OfS1g,2249
+chemotools/datasets/__init__.py,sha256=ojqxb-C_eDmizwUqVCJ8BqJxwULD7_hWCyVIA1uRO0c,116
+chemotools/datasets/_base.py,sha256=Z174CaIlpx17Yu8Pg1qZPuHWkS3BYWn7gtOYsoe8zNk,2895
 chemotools/datasets/data/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
+chemotools/datasets/data/coffee_labels.csv,sha256=ZXQWQIf8faLHjdnHfRoXfxMR56kq9Q1BGPZBkQyhGlY,487
+chemotools/datasets/data/coffee_spectra.csv,sha256=VA-sN4u0hC5iALlRxxkj-K87Lz3b3mmUHBJPoDXychI,2206147
 chemotools/datasets/data/fermentation_hplc.csv,sha256=AMmiFQxwaXrH8aN310-3h1YQDiDrT8JNRv1RDvhEvg4,2140
 chemotools/datasets/data/fermentation_spectra.csv,sha256=MaaNMQP0lygJgFbEoUX0OUqdA-id8mF5Llvf_vj9tJk,15237508
 chemotools/datasets/data/train_hplc.csv,sha256=DjtmqiePOWB-F6TsOGFngE1pKyXkb7Xmsi-1CLxsTnE,249
@@ -21,7 +23,7 @@ chemotools/derivative/savitzky_golay.py,sha256=fFzQRVGVXQIUkHp1x9dqfLVPlyStubIhS
 chemotools/scale/__init__.py,sha256=HuXy_TktvXLTMWoW0pKhVCzMOkRkMRnvWCGiIKvjvZ8,115
 chemotools/scale/min_max_scaler.py,sha256=f1bGkODTWGwfnfMfWPimVxIZC3WIikgthQh-zUiaQUU,3123
 chemotools/scale/norm_scaler.py,sha256=qNs-npf5Jqcp8RYqt88_5-zwd-yIo-J1jItgUTFeozs,2699
-chemotools/scale/point_scaler.py,sha256=4q7nweuCKjOTV2VcvteAmfvTh1AV2Emf32XqWfiC7oc,3603
+chemotools/scale/point_scaler.py,sha256=LGSmZwuEYLxzVPgH-_aRk9SjOdmyQTxdguqRdBfqCwc,3540
 chemotools/scatter/__init__.py,sha256=M0_B4hXVoDc2Qx00QreUfhFqPUTs6LbU4CWaFU17hg4,288
 chemotools/scatter/extended_multiplicative_scatter_correction.py,sha256=J65hyEFBzKNo_35Ta9MKWO35CjTw-8hDbSr8xd8RIfc,6912
 chemotools/scatter/multiplicative_scatter_correction.py,sha256=MFemiwS-KWFOtlcXVhLnY4mn6QQ8pttuj6UP0rodXEM,5689
@@ -35,15 +37,15 @@ chemotools/smooth/whittaker_smooth.py,sha256=OVEYEstsURgkLbjwRiBWeN_XNs_JOFeD60u
 chemotools/utils/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
 chemotools/utils/check_inputs.py,sha256=fRAV4HIaGamdj_PNXSNnl7LurXytACNTGO51rhPpMUY,512
 chemotools/variable_selection/__init__.py,sha256=6gKxCAoGKAOhhTerUyBg_62YKCIr0K4mbDcoDfbMJeA,75
-chemotools/variable_selection/range_cut.py,sha256=xNEnUJTdQeMnfeiOvX7BDo2ySZEoftRaI7BIsms_Mlo,4204
+chemotools/variable_selection/range_cut.py,sha256=1uH_nwYXEn_N1NY14n4uXpVvO6VVpM8zHea1cbHyZu4,4141
 chemotools/variable_selection/select_features.py,sha256=pcoFmGZLUPjtRytGpnqK8YdVj3Z5hwKGSJ10VxCpg58,4164
 tests/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
 tests/fixtures.py,sha256=Xa-Vd62Kd1fyWg3PLUSP6iIkOK8etrbyOkMJTn3dvX8,1933
-tests/test_datasets.py,sha256=QwqZPLTcXG8f5ZeUJs5bq39v3kVnwSVxPRZ28spobUI,736
-tests/test_functionality.py,sha256=t4Uq0Czy_M_RhHz3_ze1bJ1HLKO0z8Tl3W9oIaOEoJY,16991
+tests/test_datasets.py,sha256=_3mMDYC-vUnb5BenMqvuhmkHI2PPIdsyq_nNu2ggH20,1055
+tests/test_functionality.py,sha256=QKfFFy_0XBDH36BK8mnkG0-UIVcPXb9PQgiPmjfJrWA,17629
 tests/test_sklearn_compliance.py,sha256=-DxSrJEK-sayGTYimTQFa4rJu93PtyBz91a5r5lCNXw,4773
-chemotools-0.0.27.dist-info/LICENSE,sha256=qtyOy2wDQVX9hxp58h3T-6Lmfv-mSCHoSRkcLUdM9bg,1070
-chemotools-0.0.27.dist-info/METADATA,sha256=JmOb5CSzBk_cJR5g9otvF7yW9Biig9q2wZo75SeRsWQ,5015
-chemotools-0.0.27.dist-info/WHEEL,sha256=yQN5g4mg4AybRjkgi-9yy4iQEFibGQmlz78Pik5Or-A,92
-chemotools-0.0.27.dist-info/top_level.txt,sha256=eNcNcKSdo-1H_2gwSDrS__dr7BM3R73Cnn-pBiW5FEw,17
-chemotools-0.0.27.dist-info/RECORD,,
+chemotools-0.0.28.dist-info/LICENSE,sha256=qtyOy2wDQVX9hxp58h3T-6Lmfv-mSCHoSRkcLUdM9bg,1070
+chemotools-0.0.28.dist-info/METADATA,sha256=WoCex9zO64rzBxbdK8WIVFE71ICyS1DY1w2CXc0aOvY,5015
+chemotools-0.0.28.dist-info/WHEEL,sha256=yQN5g4mg4AybRjkgi-9yy4iQEFibGQmlz78Pik5Or-A,92
+chemotools-0.0.28.dist-info/top_level.txt,sha256=eNcNcKSdo-1H_2gwSDrS__dr7BM3R73Cnn-pBiW5FEw,17
+chemotools-0.0.28.dist-info/RECORD,,

tests/test_datasets.py

@@ -1,6 +1,19 @@
 import pandas as pd
 
-from chemotools.datasets import load_fermentation_test, load_fermentation_train
+from chemotools.datasets import load_coffee, load_fermentation_test, load_fermentation_train
+
+
+def test_load_coffee():
+    # Arrange
+
+    # Act
+    coffee_spectra, coffee_labels = load_coffee()
+
+    # Assert
+    assert coffee_spectra.shape == (60, 1841)
+    assert coffee_labels.shape == (60, 1)
+    assert isinstance(coffee_spectra, pd.DataFrame)
+    assert isinstance(coffee_labels, pd.DataFrame)
 
 
 def test_load_fermentation_test():

tests/test_functionality.py

@@ -115,6 +115,19 @@ def test_extended_baseline_correction_with_weights():
     assert np.allclose(spectrum_emsc[0], reference, atol=1e-8)
 
 
+def test_extended_baseline_correction_with_no_reference():
+    # Arrange
+    spectrum = np.array([1.0, 2.0, 3.0, 4.0, 5.0]).reshape(1, -1)
+
+    # Act
+    emsc = ExtendedMultiplicativeScatterCorrection(use_mean=False, use_median=False)
+
+    # Assert
+    with pytest.raises(ValueError):
+        emsc.fit_transform(spectrum)
+
+
+
 def test_extended_baseline_correction_with_wrong_reference():
     # Arrange
     spectrum = np.array([1.0, 2.0, 3.0, 4.0, 5.0, 6.0, 7.0, 8.0, 9.0, 10.0]).reshape(
@@ -546,6 +559,18 @@ def test_saviszky_golay_filter_3():
 def test_select_features():
     # Arrange
     spectrum = np.array([[1, 2, 3, 4, 5, 6, 7, 8, 9, 10]])
+
+    # Act
+    select_features = SelectFeatures()
+    spectrum_corrected = select_features.fit_transform(spectrum)
+
+    # Assert
+    assert np.allclose(spectrum_corrected[0], spectrum[0], atol=1e-8)
+
+
+def test_select_features_with_index():
+    # Arrange
+    spectrum = np.array([[1, 2, 3, 4, 5, 6, 7, 8, 9, 10]])
     expected = np.array([[1, 2, 3, 8, 9, 10]])
 
     # Act