diff --git a/scikit_mol/applicability/base.py b/scikit_mol/applicability/base.py index 60b9709..5584300 100644 --- a/scikit_mol/applicability/base.py +++ b/scikit_mol/applicability/base.py @@ -9,7 +9,7 @@ from sklearn.base import BaseEstimator, TransformerMixin from sklearn.utils import check_array from sklearn.utils._set_output import _SetOutputMixin, _wrap_method_output -from sklearn.utils.validation import check_is_fitted +from sklearn.utils.validation import check_is_fitted, validate_data class _ADOutputMixin(_SetOutputMixin): @@ -254,3 +254,10 @@ def get_feature_names_out(self, input_features=None) -> NDArray[np.str_]: """Get feature name for output column.""" # TODO: what is the mechanism around input_features? return np.array([f"{self.feature_name}"]) + + def _validate_data(self, X: Any) -> np.ndarray: + """ + Replace deprecated BaseEstimator._validate_data. + Internally calls sklearn.utils.validation.validate_data(_estimator=self, X=X, y=None, reset=True). + """ + return validate_data(self, X=X) diff --git a/scikit_mol/fingerprints/smilestransformer.py b/scikit_mol/fingerprints/smilestransformer.py new file mode 100644 index 0000000..e69de29 diff --git a/scikit_mol/safeinference.py b/scikit_mol/safeinference.py index 9ac2380..c9188a3 100644 --- a/scikit_mol/safeinference.py +++ b/scikit_mol/safeinference.py @@ -74,7 +74,7 @@ def wrapper(obj, X, y=None, *args, **kwargs): # TODO, how can we check y in the same way as the estimator? y = check_array( y, - force_all_finite=False, # accept_sparse="csr", + ensure_all_finite=False, # accept_sparse="csr", ensure_2d=False, dtype=None, input_name="y",