[stewarthe6]

Highlights

• Added query-by-committee utility functions for building ensembles from multiple AMPL models.
• Added thresholded Spearman correlation utility functions for filtering models based on their Spearman correlation performance on predictions above a specified threshold. This is useful for evaluating regression models based on how well they predict active compounds.

Enhancements

• Updated dataset loading to use only features cached in scaled_descriptors. This should speed up training multiple models from the same CSV file with different response columns.
• Added a utility for changing the dataset_key stored in a tar file. This is useful when using applicability-domain analysis after moving a file to a different machine.

Maintenance

• Updated the code to conform to the latest version of Ruff and its associated rules.

[codecov]

Codecov Report

❌ Patch coverage is 58.30450% with 723 lines in your changes missing coverage. Please review.

Files with missing lines	Patch %	Lines
atomsci/ddm/utils/datastore_functions.py	11.27%	118 Missing ⚠️
atomsci/ddm/pipeline/compare_models.py	33.61%	79 Missing ⚠️
atomsci/ddm/utils/hyperparam_search_wrapper.py	16.48%	76 Missing ⚠️
atomsci/ddm/utils/query_by_committee.py	79.61%	74 Missing ⚠️
atomsci/ddm/pipeline/perf_plots.py	18.18%	63 Missing ⚠️
atomsci/ddm/pipeline/featurization.py	41.55%	45 Missing ⚠️
atomsci/ddm/pipeline/model_pipeline.py	40.57%	41 Missing ⚠️
atomsci/ddm/pipeline/model_datasets.py	56.25%	35 Missing ⚠️
atomsci/ddm/pipeline/model_tracker.py	13.88%	31 Missing ⚠️
atomsci/ddm/pipeline/model_wrapper.py	59.74%	31 Missing ⚠️
... and 21 more

@@            Coverage Diff             @@
##           master     #449      +/-   ##
==========================================
+ Coverage   52.90%   54.58%   +1.67%     
==========================================
  Files          38       42       +4     
  Lines       12205    12848     +643     
==========================================
+ Hits         6457     7013     +556     
- Misses       5748     5835      +87     

Flag	Coverage Δ
unittests	54.58% <58.30%> (+1.67%)	⬆️

Flags with carried forward coverage won't be shown. Click here to find out more.

Files with missing lines	Coverage Δ
atomsci/ddm/__init__.py	100.00% <100.00%> (ø)
atomsci/ddm/pipeline/random_seed.py	88.88% <100.00%> (ø)
atomsci/ddm/pipeline/sampling.py	96.42% <100.00%> (ø)
atomsci/ddm/utils/checksum_utils.py	87.50% <100.00%> (-0.38%)	⬇️
atomsci/ddm/utils/compare_splits_plots.py	92.92% <100.00%> (ø)
atomsci/ddm/utils/generate_transformers.py	100.00% <100.00%> (ø)
atomsci/ddm/utils/many_to_one.py	100.00% <ø> (ø)
atomsci/ddm/utils/model_file_reader.py	78.77% <100.00%> (+8.50%)	⬆️
atomsci/ddm/utils/set_dataset_key.py	100.00% <100.00%> (ø)
atomsci/ddm/utils/test_utils.py	100.00% <ø> (ø)
... and 32 more

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