Raise error, exit, or return 0 poses, instead of automatically ignoring interaction that doesn't exist

forlilab / Ringtail

Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina

GNU Lesser General Public License v2.1

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Raise error, exit, or return 0 poses, instead of automatically ignoring interaction that doesn't exist #49

Closed diogomart closed 2 months ago

diogomart commented 2 months ago

I think that automatically ignoring an interaction is not user-friendly. My case: filtered for an interaction but had a typo, and that interaction was automatically dropped. It was a large .db and the subsequent filtering took minutes. Ctrl+C still takes some time to be caught. It's better to just exit and allow the user to fix the typo. Alternatively, returning 0 poses and warning the user about non-existing interaction is also OK.

maylinnp commented 2 months ago

Fixed in commit 6dc383a on api_dev. Where it would previously write a warning in the log, it will now raise an exception stating interaction is not in the database, and check for misspelling or remove from filter.