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@mgiulini mgiulini commented Nov 21, 2022

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Closes #580 by implementing the sorting logic in capri_cluster_analysis.

IMPORTANT: the rank in the caprieval table may differ from the rank coming from the clustfcc module, for instance when a different clt_threshold is defined. This is why I added a caprieval_rank field to the capri_clt table, which indicates the ranking according to the standard capri order (average of the score over the first clt_threshold models). Of course when a different sorting key (dockq, fnat, ...) is provided, the order changes and caprieval_rank remains unaltered (as in the single structure case).

Additionally, the cluster_analysis test has been extended

@mgiulini mgiulini self-assigned this Nov 21, 2022
@mgiulini mgiulini requested a review from amjjbonvin November 21, 2022 11:10
@mgiulini mgiulini merged commit 72d1dbb into main Nov 21, 2022
@mgiulini mgiulini deleted the fix_clt_order branch November 21, 2022 13:13
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correct ordering of capri_clt

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