Fix linked scores

[tjduigna]

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.

[github-actions[bot]]

Coverage report

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File	Statements	Missing	Coverage	Coverage (new stmts)	Lines missing
src/plinder/data
save_linked_structures.py					249, 259-260, 266, 274, 287-314
src/plinder/data/pipeline
config.py
pipeline.py					341-345, 349, 356-361, 365-376, 380-381
tasks.py					1012, 1021-1024, 1042-1053, 1064-1088
utils.py					613, 619, 632-639, 686-687
src/plinder/eval/docking
utils.py
Project Total

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