Fix linked scores - Githubissues

plinder-org / plinder

Protein Ligand INteraction Dataset and Evaluation Resource

https://plinder.sh

Apache License 2.0

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Closed tjduigna closed 2 weeks ago

tjduigna commented 2 weeks ago

This PR breaks out the previous run_apo_pred_assignments pipeline task into two distinct pipeline tasks:

make_links
make_linked_structures
inside of make_linked_structures we additionally isolate:
- apo/pred pair superposition
- evaluation metrics
  - update config to set rigid=False and pass full_report=True to posebusters

and introduces support for multi-node distribution in the workflow whereas previously it needed to be vertically scaled.

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