chemotools 0.0.22__py3-none-any.whl → 0.1.6__py3-none-any.whl

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Files changed (60) hide show
  1. chemotools/augmentation/__init__.py +16 -0
  2. chemotools/augmentation/baseline_shift.py +119 -0
  3. chemotools/augmentation/exponential_noise.py +117 -0
  4. chemotools/augmentation/index_shift.py +120 -0
  5. chemotools/augmentation/normal_noise.py +118 -0
  6. chemotools/augmentation/spectrum_scale.py +120 -0
  7. chemotools/augmentation/uniform_noise.py +124 -0
  8. chemotools/baseline/__init__.py +20 -8
  9. chemotools/baseline/{air_pls.py → _air_pls.py} +20 -32
  10. chemotools/baseline/{ar_pls.py → _ar_pls.py} +18 -31
  11. chemotools/baseline/{constant_baseline_correction.py → _constant_baseline_correction.py} +37 -31
  12. chemotools/baseline/{cubic_spline_correction.py → _cubic_spline_correction.py} +26 -19
  13. chemotools/baseline/{linear_correction.py → _linear_correction.py} +19 -28
  14. chemotools/baseline/{non_negative.py → _non_negative.py} +15 -23
  15. chemotools/baseline/{polynomial_correction.py → _polynomial_correction.py} +29 -31
  16. chemotools/baseline/{subtract_reference.py → _subtract_reference.py} +23 -27
  17. chemotools/datasets/__init__.py +5 -0
  18. chemotools/datasets/_base.py +122 -0
  19. chemotools/datasets/data/coffee_labels.csv +61 -0
  20. chemotools/datasets/data/coffee_spectra.csv +61 -0
  21. chemotools/datasets/data/fermentation_hplc.csv +35 -0
  22. chemotools/datasets/data/fermentation_spectra.csv +1630 -0
  23. chemotools/datasets/data/train_hplc.csv +22 -0
  24. chemotools/datasets/data/train_spectra.csv +22 -0
  25. chemotools/derivative/__init__.py +4 -2
  26. chemotools/derivative/{norris_william.py → _norris_william.py} +20 -25
  27. chemotools/derivative/{savitzky_golay.py → _savitzky_golay.py} +26 -36
  28. chemotools/feature_selection/__init__.py +4 -0
  29. chemotools/feature_selection/_index_selector.py +113 -0
  30. chemotools/feature_selection/_range_cut.py +111 -0
  31. chemotools/scale/__init__.py +5 -3
  32. chemotools/scale/{min_max_scaler.py → _min_max_scaler.py} +36 -39
  33. chemotools/scale/{norm_scaler.py → _norm_scaler.py} +18 -25
  34. chemotools/scale/_point_scaler.py +115 -0
  35. chemotools/scatter/__init__.py +13 -2
  36. chemotools/scatter/_extended_multiplicative_scatter_correction.py +183 -0
  37. chemotools/scatter/_multiplicative_scatter_correction.py +169 -0
  38. chemotools/scatter/_robust_normal_variate.py +101 -0
  39. chemotools/scatter/{standard_normal_variate.py → _standard_normal_variate.py} +21 -26
  40. chemotools/smooth/__init__.py +6 -4
  41. chemotools/smooth/{mean_filter.py → _mean_filter.py} +18 -25
  42. chemotools/smooth/{median_filter.py → _median_filter.py} +32 -24
  43. chemotools/smooth/{savitzky_golay_filter.py → _savitzky_golay_filter.py} +22 -24
  44. chemotools/smooth/{whittaker_smooth.py → _whittaker_smooth.py} +24 -29
  45. {chemotools-0.0.22.dist-info → chemotools-0.1.6.dist-info}/METADATA +19 -15
  46. chemotools-0.1.6.dist-info/RECORD +51 -0
  47. {chemotools-0.0.22.dist-info → chemotools-0.1.6.dist-info}/WHEEL +1 -2
  48. chemotools/scale/index_scaler.py +0 -97
  49. chemotools/scatter/extended_multiplicative_scatter_correction.py +0 -33
  50. chemotools/scatter/multiplicative_scatter_correction.py +0 -123
  51. chemotools/utils/check_inputs.py +0 -14
  52. chemotools/variable_selection/__init__.py +0 -1
  53. chemotools/variable_selection/range_cut.py +0 -121
  54. chemotools-0.0.22.dist-info/RECORD +0 -39
  55. chemotools-0.0.22.dist-info/top_level.txt +0 -2
  56. tests/fixtures.py +0 -89
  57. tests/test_functionality.py +0 -397
  58. tests/test_sklearn_compliance.py +0 -192
  59. {tests → chemotools/datasets/data}/__init__.py +0 -0
  60. {chemotools-0.0.22.dist-info → chemotools-0.1.6.dist-info}/LICENSE +0 -0
tests/test_sklearn_compliance.py DELETED
@@ -1,192 +0,0 @@
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- from sklearn.utils.estimator_checks import check_estimator
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-
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- from chemotools.baseline import (
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- AirPls,
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- ArPls,
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- ConstantBaselineCorrection,
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- CubicSplineCorrection,
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- LinearCorrection,
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- NonNegative,
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- PolynomialCorrection,
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- SubtractReference,
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- )
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- from chemotools.derivative import NorrisWilliams, SavitzkyGolay
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- from chemotools.scale import IndexScaler, MinMaxScaler, NormScaler
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- from chemotools.scatter import MultiplicativeScatterCorrection, StandardNormalVariate
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- from chemotools.smooth import (
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- MeanFilter,
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- MedianFilter,
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- SavitzkyGolayFilter,
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- WhittakerSmooth,
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- )
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- from chemotools.variable_selection import RangeCut
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-
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- from tests.fixtures import spectrum
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-
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-
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- # AirPls
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- def test_compliance_air_pls():
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- # Arrange
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- transformer = AirPls()
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- # Act & Assert
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- check_estimator(transformer)
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-
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-
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- # ArPls
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- def test_compliance_ar_pls():
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- # Arrange
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- transformer = ArPls()
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- # Act & Assert
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- check_estimator(transformer)
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-
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-
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- # ConstantBaselineCorrection
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- def test_compliance_constant_baseline_correction():
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- # Arrange
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- transformer = ConstantBaselineCorrection()
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- # Act & Assert
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- check_estimator(transformer)
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-
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-
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- # CubicSplineCorrection
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- def test_compliance_cubic_spline_correction():
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- # Arrange
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- transformer = CubicSplineCorrection()
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- # Act & Assert
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- check_estimator(transformer)
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-
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-
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- # IndexScaler
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- def test_compliance_index_scaler():
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- # Arrange
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- transformer = IndexScaler()
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- # Act & Assert
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- check_estimator(transformer)
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-
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-
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- # LinearCorrection
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- def test_compliance_linear_correction():
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- # Arrange
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- transformer = LinearCorrection()
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- # Act & Assert
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- check_estimator(transformer)
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-
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-
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- # LNormalize
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- def test_compliance_l_norm():
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- # Arrange
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- transformer = NormScaler()
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- # Act & Assert
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- check_estimator(transformer)
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-
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-
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- # MeanFilter
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- def test_compliance_mean_filter():
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- # Arrange
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- transformer = MeanFilter()
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- # Act & Assert
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- check_estimator(transformer)
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-
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-
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- # MedianFilter
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- def test_compliance_median_filter():
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- # Arrange
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- transformer = MedianFilter()
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- # Act & Assert
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- check_estimator(transformer)
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-
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-
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- # MinMaxNormalize
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- def test_compliance_min_max_norm():
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- # Arrange
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- transformer = MinMaxScaler()
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- # Act & Assert
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- check_estimator(transformer)
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-
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-
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- # MultiplicativeScatterCorrection
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- def test_compliance_multiplicative_scatter_correction():
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- # Arrange
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- transformer = MultiplicativeScatterCorrection()
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- # Act & Assert
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- check_estimator(transformer)
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-
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-
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- # NonNegative
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- def test_compliance_non_negative():
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- # Arrange
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- transformer = NonNegative()
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- # Act & Assert
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- check_estimator(transformer)
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-
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-
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- # NorrisWilliams
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- def test_compliance_norris_williams():
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- # Arrange
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- transformer = NorrisWilliams()
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- # Act & Assert
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- check_estimator(transformer)
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-
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-
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- # NorrisWilliams
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- def test_compliance_norris_williams_2():
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- # Arrange
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- transformer = NorrisWilliams(derivative_order=2)
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- # Act & Assert
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- check_estimator(transformer)
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-
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-
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- # PolynomialCorrection
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- def test_compliance_polynomial_correction():
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- # Arrange
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- transformer = PolynomialCorrection()
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- # Act & Assert
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- check_estimator(transformer)
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-
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-
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- # SavitzkyGolay
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- def test_compliance_savitzky_golay():
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- # Arrange
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- transformer = SavitzkyGolay()
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- # Act & Assert
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- check_estimator(transformer)
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-
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-
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- # SavitzkyGolayFilter
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- def test_compliance_savitzky_golay_filter():
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- # Arrange
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- transformer = SavitzkyGolayFilter()
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- # Act & Assert
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- check_estimator(transformer)
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-
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-
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- # StandardNormalVariate
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- def test_compliance_standard_normal_variate():
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- # Arrange
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- transformer = StandardNormalVariate()
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- # Act & Assert
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- check_estimator(transformer)
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-
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-
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- # RangeCut
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- def test_compliance_range_cut():
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- # Arrange
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- transformer = RangeCut()
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- # Act & Assert
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- check_estimator(transformer)
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-
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-
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- # SubtractReference
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- def test_compliance_subtract_reference():
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- # Arrange
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- transformer = SubtractReference()
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- # Act & Assert
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- check_estimator(transformer)
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-
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-
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- # WhittakerSmooth
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- def test_compliance_whittaker_smooth():
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- # Arrange
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- transformer = WhittakerSmooth()
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- # Act & Assert
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- check_estimator(transformer)
{tests → chemotools/datasets/data}/__init__.py RENAMED
File without changes