Improvements to fix missing data sources #12
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| @@ -87,7 +87,7 @@ def process_raw_data( | |||
| removeHs=remove_hydrogen, | |||
| ) | |||
| if activity_type_subset is not None: | |||
| df = df.query("activities.standard_type in @activity_type_subset") | |||
| df = df[df["activities.standard_type"].isin(activity_type_subset)] | |||
mbackenkoehler
requested changes
Oct 11, 2024
| @@ -102,7 +102,9 @@ def process_raw_data( | |||
| ) | |||
| best_structure = ( | |||
| df.sort_values(by="docking.predicted_rmsd", ascending=True) | |||
| .groupby(group_key)[group_key + ["docking.predicted_rmsd", "molecule"]] | |||
| .groupby(group_key)[ | |||
| group_key + ["docking.predicted_rmsd", "molecule", "activities.activity_id"] | |||
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should probably be the best structure overall (for each activity_id)
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Tries to fix #11 (comment)