PyPI - chemotools - Versions diffs - 0.0.22__py3-none-any.whl → 0.0.24__py3-none-any.whl - Mend

chemotools 0.0.22py3-none-any.whl → 0.0.24py3-none-any.whl

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.

Files changed (20) hide show

chemotools/datasets/__init__.py +2 -0
chemotools/datasets/_base.py +52 -0
chemotools/datasets/data/__init__.py +0 -0
chemotools/datasets/data/fermentation_hplc.csv +35 -0
chemotools/datasets/data/fermentation_spectra.csv +1630 -0
chemotools/datasets/data/train_hplc.csv +22 -0
chemotools/datasets/data/train_spectra.csv +22 -0
chemotools/derivative/norris_william.py +3 -1
chemotools/scatter/__init__.py +2 -0
chemotools/scatter/extended_multiplicative_scatter_correction.py +187 -28
chemotools/scatter/multiplicative_scatter_correction.py +60 -16
chemotools/scatter/robust_normal_variate.py +109 -0
{chemotools-0.0.22.dist-info → chemotools-0.0.24.dist-info}/METADATA +2 -1
{chemotools-0.0.22.dist-info → chemotools-0.0.24.dist-info}/RECORD +20 -11
{chemotools-0.0.22.dist-info → chemotools-0.0.24.dist-info}/WHEEL +1 -1
tests/test_datasets.py +30 -0
tests/test_functionality.py +174 -5
tests/test_sklearn_compliance.py +20 -1
{chemotools-0.0.22.dist-info → chemotools-0.0.24.dist-info}/LICENSE +0 -0
{chemotools-0.0.22.dist-info → chemotools-0.0.24.dist-info}/top_level.txt +0 -0

chemotools/datasets/data/train_hplc.csv ADDED Viewed

@@ -0,0 +1,22 @@
+glucose
+1.664707074
+0
+35.3120196
+36.42417879
+34.80552522
+22.85252158
+17.05769095
+10.48955698
+24.98416787
+20.64750988
+9.057189368
+6.233798705
+3.096227074
+29.13510498
+32.81561824
+18.39522036
+26.49074849
+38.05300368
+13.14003509
+14.86906639
+4.817912411

chemotools/datasets/data/train_spectra.csv ADDED Viewed

@@ -0,0 +1,22 @@
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chemotools/derivative/norris_william.py CHANGED Viewed

@@ -122,7 +122,9 @@ class NorrisWilliams(OneToOneFeatureMixin, BaseEstimator, TransformerMixin):
                 X_[i] = derivative
             return X_.reshape(-1, 1) if X_.ndim == 1 else X_
-        print("Derivative order must be either 1 or 2")
+        raise ValueError(
+            f"Expected derivative_order to be 1 or 2 but got {self.derivative_order}"
+        )
     def _smoothing_kernel(self):
         return np.ones(self.window_size) / self.window_size

chemotools/scatter/__init__.py CHANGED Viewed

@@ -1,2 +1,4 @@
+from .extended_multiplicative_scatter_correction import ExtendedMultiplicativeScatterCorrection
 from .multiplicative_scatter_correction import MultiplicativeScatterCorrection
+from .robust_normal_variate import RobustNormalVariate
 from .standard_normal_variate import StandardNormalVariate

chemotools 0.0.22__py3-none-any.whl → 0.0.24__py3-none-any.whl

chemotools 0.0.22py3-none-any.whl → 0.0.24py3-none-any.whl