Refactor/gather use pandas #1690
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Codecov Report✅ All modified and coverable lines are covered by tests. Additional details and impacted files@@ Coverage Diff @@
## main #1690 +/- ##
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- Coverage 95.40% 93.01% -2.40%
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Files 184 184
Lines 16033 16045 +12
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- Hits 15297 14924 -373
- Misses 736 1121 +385
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mikemhenry
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Nov 21, 2025
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This is pretty clear! Just one spot where I think the doc strings need to be updated and a few notes
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| >>> df | ||
| ligand_i ligand_j DDG(i->j) (kcal/mol) uncertainty (kcal/mol) | ||
| 0 lig_ejm_31 lig_ejm_42 Error Error | ||
| 1 lig_ejm_31 lig_ejm_46 -0.89 0.06 | ||
| 2 lig_ejm_31 lig_ejm_47 0.0 0.1 | ||
| 3 lig_ejm_31 lig_ejm_48 0.61 0.09 | ||
| 4 lig_ejm_31 lig_ejm_50 1.00 0.04 | ||
| 5 lig_ejm_42 lig_ejm_43 1.4 0.2 | ||
| 6 lig_ejm_46 lig_jmc_23 0.29 0.09 | ||
| 7 lig_ejm_46 lig_jmc_27 -0.1 0.1 | ||
| 8 lig_ejm_46 lig_jmc_28 Error Error |
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I think this example is missing all the extra digits that format_df_with_precision is supposed to fix
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oof thanks for catching - copy paste mistake by me
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No API break detected ✅ |
mikemhenry
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The addition of this function will allow us to separate calculations from formatting - we will be able to consistently format results just before writing to output, rather than formatting within the actual calculations themselves.
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