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Accept pandas DataFrames directly in the Python API - #187
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Co-authored-by: hechth <12066490+hechth@users.noreply.github.com>
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[WIP] Improve Python API to accept DataFrames for direct use
Accept pandas DataFrames directly in the Python API
Oct 20, 2026
hechth
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October 20, 2026 13:20
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The Python API could only load data from files, which forced users who already hold a DataFrame to write it to disk first. This PR lets
Applicationtake a DataFrame directly and optionally rename its columns via a mapping, so users don't have to change their own frames.Applicationload_dataframe(df, column_mapping=None)loads a DataFrame as the working data.get_dataframe(column_mapping=None)returns the current data as a DataFrame. It raisesTypeErrorif the loaded data isn't DataFrame-backed (e.g. spectra loaded from MSP).DataFramedata classload_dataframeandget_dataframehold the logic. Both work on a copy, so the caller's frame is never mutated.load_dataframeraisesTypeErrorfor non-DataFrame input.column_mappingis{source_name: target_name}. Columns not in the mapping are kept as they are.tests/test_DataFrame_api.pycovers load with mapping, no mutation of the input, and the reverse rename.Not covered: