chemotools 0.0.26__tar.gz → 0.0.28__tar.gz

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Files changed (58) hide show
  1. {chemotools-0.0.26 → chemotools-0.0.28}/PKG-INFO +1 -1
  2. {chemotools-0.0.26 → chemotools-0.0.28}/chemotools/baseline/constant_baseline_correction.py +0 -2
  3. {chemotools-0.0.26 → chemotools-0.0.28}/chemotools/datasets/__init__.py +1 -0
  4. {chemotools-0.0.26 → chemotools-0.0.28}/chemotools/datasets/_base.py +17 -0
  5. chemotools-0.0.28/chemotools/datasets/data/coffee_labels.csv +61 -0
  6. chemotools-0.0.28/chemotools/datasets/data/coffee_spectra.csv +61 -0
  7. {chemotools-0.0.26 → chemotools-0.0.28}/chemotools/scale/__init__.py +1 -1
  8. chemotools-0.0.26/chemotools/scale/index_scaler.py → chemotools-0.0.28/chemotools/scale/point_scaler.py +34 -13
  9. chemotools-0.0.28/chemotools/variable_selection/__init__.py +2 -0
  10. {chemotools-0.0.26 → chemotools-0.0.28}/chemotools/variable_selection/range_cut.py +0 -2
  11. chemotools-0.0.28/chemotools/variable_selection/select_features.py +137 -0
  12. {chemotools-0.0.26 → chemotools-0.0.28}/chemotools.egg-info/PKG-INFO +1 -1
  13. {chemotools-0.0.26 → chemotools-0.0.28}/chemotools.egg-info/SOURCES.txt +4 -1
  14. {chemotools-0.0.26 → chemotools-0.0.28}/tests/test_datasets.py +14 -1
  15. {chemotools-0.0.26 → chemotools-0.0.28}/tests/test_functionality.py +81 -13
  16. {chemotools-0.0.26 → chemotools-0.0.28}/tests/test_sklearn_compliance.py +18 -9
  17. chemotools-0.0.26/chemotools/variable_selection/__init__.py +0 -1
  18. {chemotools-0.0.26 → chemotools-0.0.28}/LICENSE +0 -0
  19. {chemotools-0.0.26 → chemotools-0.0.28}/README.md +0 -0
  20. {chemotools-0.0.26 → chemotools-0.0.28}/chemotools/__init__.py +0 -0
  21. {chemotools-0.0.26 → chemotools-0.0.28}/chemotools/baseline/__init__.py +0 -0
  22. {chemotools-0.0.26 → chemotools-0.0.28}/chemotools/baseline/air_pls.py +0 -0
  23. {chemotools-0.0.26 → chemotools-0.0.28}/chemotools/baseline/ar_pls.py +0 -0
  24. {chemotools-0.0.26 → chemotools-0.0.28}/chemotools/baseline/cubic_spline_correction.py +0 -0
  25. {chemotools-0.0.26 → chemotools-0.0.28}/chemotools/baseline/linear_correction.py +0 -0
  26. {chemotools-0.0.26 → chemotools-0.0.28}/chemotools/baseline/non_negative.py +0 -0
  27. {chemotools-0.0.26 → chemotools-0.0.28}/chemotools/baseline/polynomial_correction.py +0 -0
  28. {chemotools-0.0.26 → chemotools-0.0.28}/chemotools/baseline/subtract_reference.py +0 -0
  29. {chemotools-0.0.26 → chemotools-0.0.28}/chemotools/datasets/data/__init__.py +0 -0
  30. {chemotools-0.0.26 → chemotools-0.0.28}/chemotools/datasets/data/fermentation_hplc.csv +0 -0
  31. {chemotools-0.0.26 → chemotools-0.0.28}/chemotools/datasets/data/fermentation_spectra.csv +0 -0
  32. {chemotools-0.0.26 → chemotools-0.0.28}/chemotools/datasets/data/train_hplc.csv +0 -0
  33. {chemotools-0.0.26 → chemotools-0.0.28}/chemotools/datasets/data/train_spectra.csv +0 -0
  34. {chemotools-0.0.26 → chemotools-0.0.28}/chemotools/derivative/__init__.py +0 -0
  35. {chemotools-0.0.26 → chemotools-0.0.28}/chemotools/derivative/norris_william.py +0 -0
  36. {chemotools-0.0.26 → chemotools-0.0.28}/chemotools/derivative/savitzky_golay.py +0 -0
  37. {chemotools-0.0.26 → chemotools-0.0.28}/chemotools/scale/min_max_scaler.py +0 -0
  38. {chemotools-0.0.26 → chemotools-0.0.28}/chemotools/scale/norm_scaler.py +0 -0
  39. {chemotools-0.0.26 → chemotools-0.0.28}/chemotools/scatter/__init__.py +0 -0
  40. {chemotools-0.0.26 → chemotools-0.0.28}/chemotools/scatter/extended_multiplicative_scatter_correction.py +0 -0
  41. {chemotools-0.0.26 → chemotools-0.0.28}/chemotools/scatter/multiplicative_scatter_correction.py +0 -0
  42. {chemotools-0.0.26 → chemotools-0.0.28}/chemotools/scatter/robust_normal_variate.py +0 -0
  43. {chemotools-0.0.26 → chemotools-0.0.28}/chemotools/scatter/standard_normal_variate.py +0 -0
  44. {chemotools-0.0.26 → chemotools-0.0.28}/chemotools/smooth/__init__.py +0 -0
  45. {chemotools-0.0.26 → chemotools-0.0.28}/chemotools/smooth/mean_filter.py +0 -0
  46. {chemotools-0.0.26 → chemotools-0.0.28}/chemotools/smooth/median_filter.py +0 -0
  47. {chemotools-0.0.26 → chemotools-0.0.28}/chemotools/smooth/savitzky_golay_filter.py +0 -0
  48. {chemotools-0.0.26 → chemotools-0.0.28}/chemotools/smooth/whittaker_smooth.py +0 -0
  49. {chemotools-0.0.26 → chemotools-0.0.28}/chemotools/utils/__init__.py +0 -0
  50. {chemotools-0.0.26 → chemotools-0.0.28}/chemotools/utils/check_inputs.py +0 -0
  51. {chemotools-0.0.26 → chemotools-0.0.28}/chemotools.egg-info/dependency_links.txt +0 -0
  52. {chemotools-0.0.26 → chemotools-0.0.28}/chemotools.egg-info/requires.txt +0 -0
  53. {chemotools-0.0.26 → chemotools-0.0.28}/chemotools.egg-info/top_level.txt +0 -0
  54. {chemotools-0.0.26 → chemotools-0.0.28}/pyproject.toml +0 -0
  55. {chemotools-0.0.26 → chemotools-0.0.28}/setup.cfg +0 -0
  56. {chemotools-0.0.26 → chemotools-0.0.28}/setup.py +0 -0
  57. {chemotools-0.0.26 → chemotools-0.0.28}/tests/__init__.py +0 -0
  58. {chemotools-0.0.26 → chemotools-0.0.28}/tests/fixtures.py +0 -0
{chemotools-0.0.26 → chemotools-0.0.28}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.1
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  Name: chemotools
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- Version: 0.0.26
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+ Version: 0.0.28
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  Summary: Package to integrate chemometrics in scikit-learn pipelines
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  Home-page: https://github.com/paucablop/chemotools
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  Author: Pau Cabaneros Lopez
{chemotools-0.0.26 → chemotools-0.0.28}/chemotools/baseline/constant_baseline_correction.py RENAMED
@@ -128,7 +128,5 @@ class ConstantBaselineCorrection(OneToOneFeatureMixin, BaseEstimator, Transforme
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  return X_.reshape(-1, 1) if X_.ndim == 1 else X_
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  def _find_index(self, target: float) -> int:
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- if self.wavenumbers is None:
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- return target
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  wavenumbers = np.array(self.wavenumbers)
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  return np.argmin(np.abs(wavenumbers - target))
{chemotools-0.0.26 → chemotools-0.0.28}/chemotools/datasets/__init__.py RENAMED
@@ -1,2 +1,3 @@
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+ from ._base import load_coffee
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  from ._base import load_fermentation_train
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  from ._base import load_fermentation_test
{chemotools-0.0.26 → chemotools-0.0.28}/chemotools/datasets/_base.py RENAMED
@@ -50,3 +50,20 @@ def load_fermentation_test():
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  fermentation_hplc = pd.read_csv(PACKAGE_DIRECTORY + "/data/fermentation_hplc.csv")
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  return fermentation_spectra, fermentation_hplc
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+
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+
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+ def load_coffee():
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+ """
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+ Loads the coffee dataset. This data corresponds to a coffee spectra from three different origins
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+ measured off-line using attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR).
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+
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+ Returns
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+ -------
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+ coffee_spectra: pd.DataFrame A pandas DataFrame containing the coffee spectra.
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+ coffee_labels: pd.DataFrame A pandas DataFrame containing the corresponding labels.
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+ """
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+
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+ coffee_spectra = pd.read_csv(PACKAGE_DIRECTORY + "/data/coffee_spectra.csv")
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+ coffee_labels = pd.read_csv(PACKAGE_DIRECTORY + "/data/coffee_labels.csv")
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+
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+ return coffee_spectra, coffee_labels
chemotools-0.0.28/chemotools/datasets/data/coffee_labels.csv ADDED
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+ labels
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+ Ethiopia
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+ Ethiopia
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+ Ethiopia
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+ Ethiopia
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+ Ethiopia
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+ Ethiopia
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+ Ethiopia
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+ Ethiopia
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+ Ethiopia
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+ Ethiopia
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+ Ethiopia
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+ Ethiopia
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+ Ethiopia
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+ Ethiopia
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+ Ethiopia
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+ Ethiopia
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+ Ethiopia
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+ Ethiopia
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+ Ethiopia
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+ Ethiopia
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+ Brasil
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+ Brasil
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+ Brasil
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+ Brasil
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+ Brasil
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+ Brasil
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+ Brasil
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+ Brasil
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+ Brasil
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+ Brasil
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+ Brasil
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+ Brasil
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+ Brasil
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+ Brasil
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+ Brasil
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+ Brasil
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+ Brasil
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+ Brasil
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+ Brasil
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+ Brasil
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+ Vietnam
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+ Vietnam
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+ Vietnam
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+ Vietnam
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+ Vietnam
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+ Vietnam
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+ Vietnam
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+ Vietnam
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+ Vietnam
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+ Vietnam
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+ Vietnam
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+ Vietnam
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+ Vietnam
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+ Vietnam
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+ Vietnam