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81 postpredictionwrapper handle set params without wrapped estimator #82

Merged
merged 11 commits into from
Sep 27, 2024
Merged

81 postpredictionwrapper handle set params without wrapped estimator #82

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65e8676
fix get and set params of PostPredictionWrapper
c-w-feldmann Sep 5, 2024
840910e
fix param setting
c-w-feldmann Sep 5, 2024
f6909de
Merge branch 'refs/heads/main' into 81-postpredictionwrapper-handle-s…
c-w-feldmann Sep 18, 2024
31ac61e
Add tests
c-w-feldmann Sep 18, 2024
d36e2f2
remove unused var
c-w-feldmann Sep 18, 2024
c81b048
Fix test. Inverse transform does not yield original values, as it is …
c-w-feldmann Sep 18, 2024
4ae5da2
Merge branch 'main' into 81-postpredictionwrapper-handle-set_params-w…
c-w-feldmann Sep 23, 2024
fbe318e
Check for identity
c-w-feldmann Sep 26, 2024
2730782
Add test for Instance. Keep raise to make mypy happy
c-w-feldmann Sep 26, 2024
642f6e9
Reduce test data size
c-w-feldmann Sep 26, 2024
0ba53e8
Merge remote-tracking branch 'github/81-postpredictionwrapper-handle-…
c-w-feldmann Sep 26, 2024
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29 changes: 12 additions & 17 deletions molpipeline/post_prediction.py
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Original file line number Diff line number Diff line change
Expand Up @@ -11,7 +11,7 @@
from typing_extensions import Self

from numpy import typing as npt
from sklearn.base import BaseEstimator, TransformerMixin, clone
from sklearn.base import BaseEstimator, TransformerMixin

from molpipeline.abstract_pipeline_elements.core import ABCPipelineElement
from molpipeline.error_handling import FilterReinserter
Expand Down Expand Up @@ -194,15 +194,10 @@ def get_params(self, deep: bool = True) -> dict[str, Any]:
dict[str, Any]
Parameters.
"""
param_dict = {"wrapped_estimator": self.wrapped_estimator}
if deep:
param_dict = {
"wrapped_estimator": clone(self.wrapped_estimator),
}
else:
param_dict = {
"wrapped_estimator": self.wrapped_estimator,
}
param_dict.update(self.wrapped_estimator.get_params(deep=deep))
for key, value in self.wrapped_estimator.get_params(deep=deep).items():
param_dict[f"wrapped_estimator__{key}"] = value
return param_dict

def set_params(self, **params: Any) -> Self:
Expand All @@ -219,12 +214,12 @@ def set_params(self, **params: Any) -> Self:
Parameters.
"""
param_copy = dict(params)
wrapped_estimator = param_copy.pop("wrapped_estimator")
if wrapped_estimator:
self.wrapped_estimator = wrapped_estimator
if param_copy:
if isinstance(self.wrapped_estimator, ABCPipelineElement):
self.wrapped_estimator.set_params(**param_copy)
else:
self.wrapped_estimator.set_params(**param_copy)
if "wrapped_estimator" in param_copy:
self.wrapped_estimator = param_copy.pop("wrapped_estimator")
wrapped_estimator_params = {}
for key, value in param_copy.items():
estimator, _, param = key.partition("__")
if estimator == "wrapped_estimator":
wrapped_estimator_params[param] = value
self.wrapped_estimator.set_params(**wrapped_estimator_params)
return self
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