chemotools 0.1.5__py3-none-any.whl → 0.1.7__py3-none-any.whl

chemotools/baseline/_air_pls.py

@@ -3,14 +3,12 @@ import numpy as np
 from scipy.sparse import csc_matrix, eye, diags
 from scipy.sparse.linalg import spsolve
 from sklearn.base import BaseEstimator, TransformerMixin, OneToOneFeatureMixin
-from sklearn.utils.validation import check_is_fitted
-
-from chemotools.utils.check_inputs import check_input
+from sklearn.utils.validation import check_is_fitted, validate_data
 
 logger = logging.getLogger(__name__)
 
 
-class AirPls(OneToOneFeatureMixin, BaseEstimator, TransformerMixin):
+class AirPls(TransformerMixin, OneToOneFeatureMixin, BaseEstimator):
     """
     This class implements the AirPLS (Adaptive Iteratively Reweighted Penalized Least Squares) algorithm for baseline
     correction of spectra data. AirPLS is a common approach for removing the baseline from spectra, which can be useful
@@ -40,7 +38,7 @@ class AirPls(OneToOneFeatureMixin, BaseEstimator, TransformerMixin):
 
     _calculate_whittaker_smooth(x, w)
         Calculate the Whittaker smooth of a given input vector x, with weights w.
-        
+
     _calculate_air_pls(x)
         Calculate the AirPLS baseline of a given input vector x.
 
@@ -76,8 +74,11 @@ class AirPls(OneToOneFeatureMixin, BaseEstimator, TransformerMixin):
         self : AirPls
             Returns the instance itself.
         """
+
         # Check that X is a 2D array and has only finite values
-        X = self._validate_data(X)
+        X = validate_data(
+            self, X, y="no_validation", ensure_2d=True, reset=True, dtype=np.float64
+        )
 
         return self
 
@@ -102,14 +103,15 @@ class AirPls(OneToOneFeatureMixin, BaseEstimator, TransformerMixin):
         check_is_fitted(self, "n_features_in_")
 
         # Check that X is a 2D array and has only finite values
-        X = check_input(X)
-        X_ = X.copy()
-
-        # Check that the number of features is the same as the fitted data
-        if X_.shape[1] != self.n_features_in_:
-            raise ValueError(
-                f"Expected {self.n_features_in_} features but got {X_.shape[1]}"
-            )
+        X_ = validate_data(
+            self,
+            X,
+            y="no_validation",
+            ensure_2d=True,
+            copy=True,
+            reset=False,
+            dtype=np.float64,
+        )
 
         # Calculate the air pls smooth
         for i, x in enumerate(X_):

chemotools/baseline/_ar_pls.py

@@ -5,14 +5,12 @@ from scipy.sparse import spdiags, csc_matrix
 from scipy.sparse.linalg import splu
 
 from sklearn.base import BaseEstimator, TransformerMixin, OneToOneFeatureMixin
-from sklearn.utils.validation import check_is_fitted
-
-from chemotools.utils.check_inputs import check_input
+from sklearn.utils.validation import check_is_fitted, validate_data
 
 logger = logging.getLogger(__name__)
 
 
-class ArPls(OneToOneFeatureMixin, BaseEstimator, TransformerMixin):
+class ArPls(TransformerMixin, OneToOneFeatureMixin, BaseEstimator):
     """
     This class implements the Assymmetrically Reweighted Penalized Least Squares (ArPls) is a baseline
     correction method for spectroscopy data. It uses an iterative process
@@ -46,8 +44,8 @@ class ArPls(OneToOneFeatureMixin, BaseEstimator, TransformerMixin):
 
     References
     ----------
-    - Sung-June Baek, Aaron Park, Young-Jin Ahn, Jaebum Choo 
-    Baseline correction using asymmetrically reweighted penalized 
+    - Sung-June Baek, Aaron Park, Young-Jin Ahn, Jaebum Choo
+    Baseline correction using asymmetrically reweighted penalized
     least squares smoothing
     """
 
@@ -79,7 +77,9 @@ class ArPls(OneToOneFeatureMixin, BaseEstimator, TransformerMixin):
         """
 
         # Check that X is a 2D array and has only finite values
-        X = self._validate_data(X)
+        X = validate_data(
+            self, X, y="no_validation", ensure_2d=True, reset=True, dtype=np.float64
+        )
 
         return self
 
@@ -104,14 +104,14 @@ class ArPls(OneToOneFeatureMixin, BaseEstimator, TransformerMixin):
         check_is_fitted(self, "n_features_in_")
 
         # Check that X is a 2D array and has only finite values
-        X = check_input(X)
-        X_ = X.copy()
-
-        # Check that the number of features is the same as the fitted data
-        if X_.shape[1] != self.n_features_in_:
-            raise ValueError(
-                f"Expected {self.n_features_in_} features but got {X_.shape[1]}"
-            )
+        X_ = validate_data(
+            self,
+            X,
+            y="no_validation",
+            ensure_2d=True,
+            copy=True,
+            reset=False,
+        )
 
         # Calculate the ar pls baseline
         for i, x in enumerate(X_):
@@ -120,9 +120,9 @@ class ArPls(OneToOneFeatureMixin, BaseEstimator, TransformerMixin):
         return X_.reshape(-1, 1) if X_.ndim == 1 else X_
 
     def _calculate_diff(self, N):
-        I = sp.eye(N, format="csc")
+        identity_matrix = sp.eye(N, format="csc")
         D2 = sp.diags([1, -2, 1], [0, 1, 2], shape=(N - 2, N), format="csc")
-        return D2.dot(I).T
+        return D2.dot(identity_matrix).T
 
     def _calculate_ar_pls(self, x):
         N = len(x)

chemotools/baseline/_constant_baseline_correction.py

@@ -1,11 +1,11 @@
+from typing import Optional
+
 import numpy as np
 from sklearn.base import BaseEstimator, TransformerMixin, OneToOneFeatureMixin
-from sklearn.utils.validation import check_is_fitted
-
-from chemotools.utils.check_inputs import check_input
+from sklearn.utils.validation import check_is_fitted, validate_data
 
 
-class ConstantBaselineCorrection(OneToOneFeatureMixin, BaseEstimator, TransformerMixin):
+class ConstantBaselineCorrection(TransformerMixin, OneToOneFeatureMixin, BaseEstimator):
     """
     A transformer that corrects a baseline by subtracting a constant value.
     The constant value is taken by the mean of the features between the start
@@ -43,7 +43,7 @@ class ConstantBaselineCorrection(OneToOneFeatureMixin, BaseEstimator, Transforme
         self,
         start: int = 0,
         end: int = 1,
-        wavenumbers: np.ndarray = None,
+        wavenumbers: Optional[np.ndarray] = None,
     ) -> None:
         self.start = start
         self.end = end
@@ -67,7 +67,9 @@ class ConstantBaselineCorrection(OneToOneFeatureMixin, BaseEstimator, Transforme
             The fitted transformer.
         """
         # Check that X is a 2D array and has only finite values
-        X = self._validate_data(X)
+        X = validate_data(
+            self, X, y="no_validation", ensure_2d=True, reset=True, dtype=np.float64
+        )
 
         # Set the start and end indices
         if self.wavenumbers is None:
@@ -100,17 +102,18 @@ class ConstantBaselineCorrection(OneToOneFeatureMixin, BaseEstimator, Transforme
             The transformed input data.
         """
         # Check that the estimator is fitted
-        check_is_fitted(self, ["start_index_", "end_index_"])
+        check_is_fitted(self, "n_features_in_")
 
         # Check that X is a 2D array and has only finite values
-        X = check_input(X)
-        X_ = X.copy()
-
-        # Check that the number of features is the same as the fitted data
-        if X_.shape[1] != self.n_features_in_:
-            raise ValueError(
-                f"Expected {self.n_features_in_} features but got {X_.shape[1]}"
-            )
+        X_ = validate_data(
+            self,
+            X,
+            y="no_validation",
+            ensure_2d=True,
+            copy=True,
+            reset=False,
+            dtype=np.float64,
+        )
 
         # Base line correct the spectra
         for i, x in enumerate(X_):
@@ -120,4 +123,4 @@ class ConstantBaselineCorrection(OneToOneFeatureMixin, BaseEstimator, Transforme
 
     def _find_index(self, target: float) -> int:
         wavenumbers = np.array(self.wavenumbers)
-        return np.argmin(np.abs(wavenumbers - target))
+        return np.argmin(np.abs(wavenumbers - target)).astype(int)

chemotools/baseline/_cubic_spline_correction.py

@@ -1,12 +1,12 @@
+from typing import Optional
+
 import numpy as np
 from scipy.interpolate import CubicSpline
 from sklearn.base import BaseEstimator, TransformerMixin, OneToOneFeatureMixin
-from sklearn.utils.validation import check_is_fitted
-
-from chemotools.utils.check_inputs import check_input
+from sklearn.utils.validation import check_is_fitted, validate_data
 
 
-class CubicSplineCorrection(OneToOneFeatureMixin, BaseEstimator, TransformerMixin):
+class CubicSplineCorrection(TransformerMixin, OneToOneFeatureMixin, BaseEstimator):
     """
     A transformer that corrects a baseline by subtracting a cubic spline through the
     points defined by the indices.
@@ -34,7 +34,7 @@ class CubicSplineCorrection(OneToOneFeatureMixin, BaseEstimator, TransformerMixi
 
     """
 
-    def __init__(self, indices: list = None) -> None:
+    def __init__(self, indices: Optional[list] = None) -> None:
         self.indices = indices
 
     def fit(self, X: np.ndarray, y=None) -> "CubicSplineCorrection":
@@ -55,7 +55,9 @@ class CubicSplineCorrection(OneToOneFeatureMixin, BaseEstimator, TransformerMixi
             The fitted transformer.
         """
         # Check that X is a 2D array and has only finite values
-        X = self._validate_data(X)
+        X = validate_data(
+            self, X, y="no_validation", ensure_2d=True, reset=True, dtype=np.float64
+        )
 
         if self.indices is None:
             self.indices_ = [0, len(X[0]) - 1]
@@ -88,8 +90,15 @@ class CubicSplineCorrection(OneToOneFeatureMixin, BaseEstimator, TransformerMixi
         check_is_fitted(self, "indices_")
 
         # Check that X is a 2D array and has only finite values
-        X = check_input(X)
-        X_ = X.copy()
+        X_ = validate_data(
+            self,
+            X,
+            y="no_validation",
+            ensure_2d=True,
+            copy=True,
+            reset=False,
+            dtype=np.float64,
+        )
 
         # Check that the number of features is the same as the fitted data
         if X_.shape[1] != self.n_features_in_:

chemotools/baseline/_linear_correction.py

@@ -1,11 +1,9 @@
 import numpy as np
 from sklearn.base import BaseEstimator, TransformerMixin, OneToOneFeatureMixin
-from sklearn.utils.validation import check_is_fitted
+from sklearn.utils.validation import check_is_fitted, validate_data
 
-from chemotools.utils.check_inputs import check_input
 
-
-class LinearCorrection(OneToOneFeatureMixin, BaseEstimator, TransformerMixin):
+class LinearCorrection(TransformerMixin, OneToOneFeatureMixin, BaseEstimator):
     """
     A transformer that corrects a baseline by subtracting a linear baseline through the
     initial and final points of the spectrum.
@@ -20,7 +18,6 @@ class LinearCorrection(OneToOneFeatureMixin, BaseEstimator, TransformerMixin):
     """
 
     def _drift_correct_spectrum(self, x: np.ndarray) -> np.ndarray:
-
         # Can take any array and returns with a linear baseline correction
         # Find the x values at the edges of the spectrum
         y1: float = x[0]
@@ -57,7 +54,9 @@ class LinearCorrection(OneToOneFeatureMixin, BaseEstimator, TransformerMixin):
             The fitted transformer.
         """
         # Check that X is a 2D array and has only finite values
-        X = self._validate_data(X)
+        X = validate_data(
+            self, X, y="no_validation", ensure_2d=True, reset=True, dtype=np.float64
+        )
 
         return self
 
@@ -85,14 +84,23 @@ class LinearCorrection(OneToOneFeatureMixin, BaseEstimator, TransformerMixin):
         check_is_fitted(self, "n_features_in_")
 
         # Check that X is a 2D array and has only finite values
-        X = check_input(X)
-        X_ = X.copy()
+        X_ = validate_data(
+            self,
+            X,
+            y="no_validation",
+            ensure_2d=True,
+            copy=True,
+            reset=False,
+            dtype=np.float64,
+        )
 
         # Check that the number of features is the same as the fitted data
         if X_.shape[1] != self.n_features_in_:
-            raise ValueError(f"Expected {self.n_features_in_} features but got {X_.shape[1]}")
+            raise ValueError(
+                f"Expected {self.n_features_in_} features but got {X_.shape[1]}"
+            )
 
         # Calculate non-negative values
         for i, x in enumerate(X_):
             X_[i, :] = self._drift_correct_spectrum(x)
-        return X_.reshape(-1, 1) if X_.ndim == 1 else X_
+        return X_.reshape(-1, 1) if X_.ndim == 1 else X_

chemotools/baseline/_non_negative.py

@@ -1,11 +1,9 @@
 import numpy as np
 from sklearn.base import BaseEstimator, TransformerMixin, OneToOneFeatureMixin
-from sklearn.utils.validation import check_is_fitted
+from sklearn.utils.validation import check_is_fitted, validate_data
 
-from chemotools.utils.check_inputs import check_input
 
-
-class NonNegative(OneToOneFeatureMixin, BaseEstimator, TransformerMixin):
+class NonNegative(TransformerMixin, OneToOneFeatureMixin, BaseEstimator):
     """
     A transformer that sets all negative values to zero or to abs.
 
@@ -44,8 +42,9 @@ class NonNegative(OneToOneFeatureMixin, BaseEstimator, TransformerMixin):
             The fitted transformer.
         """
         # Check that X is a 2D array and has only finite values
-        X = self._validate_data(X)
-
+        X = validate_data(
+            self, X, y="no_validation", ensure_2d=True, reset=True, dtype=np.float64
+        )
         return self
 
     def transform(self, X: np.ndarray, y=None) -> np.ndarray:
@@ -69,8 +68,15 @@ class NonNegative(OneToOneFeatureMixin, BaseEstimator, TransformerMixin):
         check_is_fitted(self, "n_features_in_")
 
         # Check that X is a 2D array and has only finite values
-        X = check_input(X)
-        X_ = X.copy()
+        X_ = validate_data(
+            self,
+            X,
+            y="no_validation",
+            ensure_2d=True,
+            copy=True,
+            reset=False,
+            dtype=np.float64,
+        )
 
         # Check that the number of features is the same as the fitted data
         if X_.shape[1] != self.n_features_in_:

chemotools/baseline/_polynomial_correction.py

@@ -1,11 +1,11 @@
+from typing import Optional
+
 import numpy as np
 from sklearn.base import BaseEstimator, TransformerMixin, OneToOneFeatureMixin
-from sklearn.utils.validation import check_is_fitted
-
-from chemotools.utils.check_inputs import check_input
+from sklearn.utils.validation import check_is_fitted, validate_data
 
 
-class PolynomialCorrection(OneToOneFeatureMixin, BaseEstimator, TransformerMixin):
+class PolynomialCorrection(TransformerMixin, OneToOneFeatureMixin, BaseEstimator):
     """
     A transformer that subtracts a polynomial baseline from the input data. The polynomial is
     fitted to the points in the spectrum specified by the indices parameter.
@@ -31,7 +31,7 @@ class PolynomialCorrection(OneToOneFeatureMixin, BaseEstimator, TransformerMixin
         Subtract the polynomial baseline from a single spectrum.
     """
 
-    def __init__(self, order: int = 1, indices: list = None) -> None:
+    def __init__(self, order: int = 1, indices: Optional[list] = None) -> None:
         self.order = order
         self.indices = indices
 
@@ -53,10 +53,11 @@ class PolynomialCorrection(OneToOneFeatureMixin, BaseEstimator, TransformerMixin
             The fitted transformer.
         """
         # Check that X is a 2D array and has only finite values
-        X = self._validate_data(X)
-
+        X = validate_data(
+            self, X, y="no_validation", ensure_2d=True, reset=True, dtype=np.float64
+        )
         if self.indices is None:
-            self.indices_ = range(0, len(X[0]))
+            self.indices_ = list(range(0, len(X[0])))
         else:
             self.indices_ = self.indices
 
@@ -83,11 +84,18 @@ class PolynomialCorrection(OneToOneFeatureMixin, BaseEstimator, TransformerMixin
             The transformed data.
         """
         # Check that the estimator is fitted
-        check_is_fitted(self, "indices_")
+        check_is_fitted(self, "n_features_in_")
 
         # Check that X is a 2D array and has only finite values
-        X = check_input(X)
-        X_ = X.copy()
+        X_ = validate_data(
+            self,
+            X,
+            y="no_validation",
+            ensure_2d=True,
+            copy=True,
+            reset=False,
+            dtype=np.float64,
+        )
 
         # Check that the number of features is the same as the fitted data
         if X_.shape[1] != self.n_features_in_:

chemotools/baseline/_subtract_reference.py

@@ -1,11 +1,11 @@
+from typing import Optional
+
 import numpy as np
 from sklearn.base import BaseEstimator, TransformerMixin, OneToOneFeatureMixin
-from sklearn.utils.validation import check_is_fitted
-
-from chemotools.utils.check_inputs import check_input
+from sklearn.utils.validation import check_is_fitted, validate_data
 
 
-class SubtractReference(OneToOneFeatureMixin, BaseEstimator, TransformerMixin):
+class SubtractReference(TransformerMixin, OneToOneFeatureMixin, BaseEstimator):
     """
     A transformer that subtracts a reference spectrum from the input data.
 
@@ -29,7 +29,7 @@ class SubtractReference(OneToOneFeatureMixin, BaseEstimator, TransformerMixin):
 
     def __init__(
         self,
-        reference: np.ndarray = None,
+        reference: Optional[np.ndarray] = None,
     ):
         self.reference = reference
 
@@ -51,8 +51,9 @@ class SubtractReference(OneToOneFeatureMixin, BaseEstimator, TransformerMixin):
             The fitted transformer.
         """
         # Check that X is a 2D array and has only finite values
-        X = self._validate_data(X)
-
+        X = validate_data(
+            self, X, y="no_validation", ensure_2d=True, reset=True, dtype=np.float64
+        )
         # Set the reference
         if self.reference is not None:
             self.reference_ = self.reference.copy()
@@ -81,8 +82,15 @@ class SubtractReference(OneToOneFeatureMixin, BaseEstimator, TransformerMixin):
         check_is_fitted(self, "n_features_in_")
 
         # Check that X is a 2D array and has only finite values
-        X = check_input(X)
-        X_ = X.copy()
+        X_ = validate_data(
+            self,
+            X,
+            y="no_validation",
+            ensure_2d=True,
+            copy=True,
+            reset=False,
+            dtype=np.float64,
+        )
 
         # Check that the number of features is the same as the fitted data
         if X_.shape[1] != self.n_features_in_:

chemotools/datasets/__init__.py

@@ -1,3 +1,5 @@
 from ._base import load_coffee
 from ._base import load_fermentation_train
 from ._base import load_fermentation_test
+
+__all__ = ["load_coffee", "load_fermentation_train", "load_fermentation_test"]

chemotools/datasets/_base.py

@@ -110,13 +110,13 @@ def load_coffee(set_output="pandas"):
         coffee_spectra = pd.read_csv(PACKAGE_DIRECTORY + "/data/coffee_spectra.csv")
         coffee_labels = pd.read_csv(PACKAGE_DIRECTORY + "/data/coffee_labels.csv")
         return coffee_spectra, coffee_labels
-    
+
     if set_output == "polars":
         coffee_spectra = pl.read_csv(PACKAGE_DIRECTORY + "/data/coffee_spectra.csv")
         coffee_labels = pl.read_csv(PACKAGE_DIRECTORY + "/data/coffee_labels.csv")
         return coffee_spectra, coffee_labels
-    
+
     else:
         raise ValueError(
             "Invalid value for set_output. Please use 'pandas' or 'polars'."
-        )
+        )

chemotools/derivative/__init__.py

@@ -1,2 +1,4 @@
 from ._norris_william import NorrisWilliams
-from ._savitzky_golay import SavitzkyGolay
+from ._savitzky_golay import SavitzkyGolay
+
+__all__ = ["NorrisWilliams", "SavitzkyGolay"]

chemotools/derivative/_norris_william.py

@@ -1,12 +1,10 @@
 import numpy as np
 from scipy.ndimage import convolve1d
 from sklearn.base import BaseEstimator, TransformerMixin, OneToOneFeatureMixin
-from sklearn.utils.validation import check_is_fitted
+from sklearn.utils.validation import check_is_fitted, validate_data
 
-from chemotools.utils.check_inputs import check_input
 
-
-class NorrisWilliams(OneToOneFeatureMixin, BaseEstimator, TransformerMixin):
+class NorrisWilliams(TransformerMixin, OneToOneFeatureMixin, BaseEstimator):
     """
     A transformer that calculates the Norris-Williams derivative of the input data.
 
@@ -64,8 +62,9 @@ class NorrisWilliams(OneToOneFeatureMixin, BaseEstimator, TransformerMixin):
             The fitted transformer.
         """
         # Check that X is a 2D array and has only finite values
-        X = self._validate_data(X)
-
+        X = validate_data(
+            self, X, y="no_validation", ensure_2d=True, reset=True, dtype=np.float64
+        )
         return self
 
     def transform(self, X: np.ndarray, y=None):
@@ -89,8 +88,15 @@ class NorrisWilliams(OneToOneFeatureMixin, BaseEstimator, TransformerMixin):
         check_is_fitted(self, "n_features_in_")
 
         # Check that X is a 2D array and has only finite values
-        X = check_input(X)
-        X_ = X.copy()
+        X_ = validate_data(
+            self,
+            X,
+            y="no_validation",
+            ensure_2d=True,
+            copy=True,
+            reset=False,
+            dtype=np.float64,
+        )
 
         if X_.shape[1] != self.n_features_in_:
             raise ValueError(

chemotools/derivative/_savitzky_golay.py

@@ -1,12 +1,12 @@
+from typing import Literal
+
 import numpy as np
 from scipy.signal import savgol_filter
 from sklearn.base import BaseEstimator, TransformerMixin, OneToOneFeatureMixin
-from sklearn.utils.validation import check_is_fitted
-
-from chemotools.utils.check_inputs import check_input
+from sklearn.utils.validation import check_is_fitted, validate_data
 
 
-class SavitzkyGolay(OneToOneFeatureMixin, BaseEstimator, TransformerMixin):
+class SavitzkyGolay(TransformerMixin, OneToOneFeatureMixin, BaseEstimator):
     """
     A transformer that calculates the Savitzky-Golay derivative of the input data.
 
@@ -41,7 +41,7 @@ class SavitzkyGolay(OneToOneFeatureMixin, BaseEstimator, TransformerMixin):
         window_size: int = 3,
         polynomial_order: int = 1,
         derivate_order: int = 1,
-        mode: str = "nearest",
+        mode: Literal["mirror", "constant", "nearest", "wrap", "interp"] = "nearest",
     ) -> None:
         self.window_size = window_size
         self.polynomial_order = polynomial_order
@@ -66,8 +66,9 @@ class SavitzkyGolay(OneToOneFeatureMixin, BaseEstimator, TransformerMixin):
             The fitted transformer.
         """
         # Check that X is a 2D array and has only finite values
-        X = self._validate_data(X)
-
+        X = validate_data(
+            self, X, y="no_validation", ensure_2d=True, reset=True, dtype=np.float64
+        )
         return self
 
     def transform(self, X: np.ndarray, y=None) -> np.ndarray:
@@ -91,26 +92,29 @@ class SavitzkyGolay(OneToOneFeatureMixin, BaseEstimator, TransformerMixin):
         check_is_fitted(self, "n_features_in_")
 
         # Check that X is a 2D array and has only finite values
-        X = check_input(X)
-        X_ = X.copy()
+        X_ = validate_data(
+            self,
+            X,
+            y="no_validation",
+            ensure_2d=True,
+            copy=True,
+            reset=False,
+            dtype=np.float64,
+        )
 
         if X_.shape[1] != self.n_features_in_:
             raise ValueError(
                 f"Expected {self.n_features_in_} features but got {X_.shape[1]}"
             )
-
         # Calculate the standard normal variate
         for i, x in enumerate(X_):
-            X_[i] = self._calculate_derivative(x)
+            X_[i] = savgol_filter(
+                x,
+                self.window_size,
+                self.polynomial_order,
+                deriv=self.derivate_order,
+                axis=0,
+                mode=self.mode,
+            )
 
         return X_.reshape(-1, 1) if X_.ndim == 1 else X_
-
-    def _calculate_derivative(self, x) -> np.ndarray:
-        return savgol_filter(
-            x,
-            self.window_size,
-            self.polynomial_order,
-            deriv=self.derivate_order,
-            axis=0,
-            mode=self.mode,
-        )

chemotools/feature_selection/__init__.py

@@ -1,2 +1,4 @@
 from ._index_selector import IndexSelector
 from ._range_cut import RangeCut
+
+__all__ = ["IndexSelector", "RangeCut"]