Realize dev features #162
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Realize dev features #162
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c-w-feldmann
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Apr 17, 2025
c-w-feldmann
commented
- Removes unnecessary functions
- Refactors code
- Allows to use models as input via Feature union
- Support for elements which do not work well with single instance processing
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* remove copy method * remove additional_attributes and to_json method * remove mol counter * remove finish method * Allow None in as `identifier`
* remove standard scaler
* require python 3.11 and higher * remove tests for 3.10 * import Self from typing * make zip strict * Optional -> None * remove typing.Union * import Callable from collections
* Remove ABCMorganFingerprintPipelineElement * fix types and imports * add explainablity to PathFP * fix additional output * remove unnecessary comment * deduplicate code * use properties * use properties * move properties to MolToRDKitGenFPElement * rework test without modifying the functionallity * add test to assure that mappings and original fp match * move bitmapping to individual classes * test bitmapping for mol2path * broaden expected types * black * negate return statement to restore intended behaviour * extend tests to PathFP
# Conflicts: # molpipeline/estimators/nearest_neighbor.py # molpipeline/experimental/explainability/explainer.py # molpipeline/mol2any/mol2path_fingerprint.py
# Conflicts: # molpipeline/any2mol/sdf2mol.py
# Conflicts: # molpipeline/abstract_pipeline_elements/mol2mol/filter.py # molpipeline/utils/value_conversions.py
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