Fix pred linked structure generation - Githubissues

plinder-org / plinder

Protein Ligand INteraction Dataset and Evaluation Resource

https://plinder.sh

Apache License 2.0

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Fix pred linked structure generation #26

Closed tjduigna closed 2 months ago

tjduigna commented 2 months ago

This PR introduces a small bugfix for pred superposed linked structure generation. It also contains some utilities for archiving the linked structures similar to how systems are currently managed in plinder.core.

To Do:

[x] Ensure the data loader can consume the newly packaged format for linked structures

github-actions[bot] commented 2 months ago

Coverage report

Click to see where and how coverage changed

File	Statements	Missing	Coverage	Coverage (new stmts)	Lines missing
src/plinder/core
__init__.py
src/plinder/core/loader
__init__.py
loader.py					11, 76
src/plinder/core/scores
links.py
query.py
src/plinder/core/system
system.py					231-246, 259, 278-280, 287-289
src/plinder/core/utils
cpl.py					73-81, 148-154
unpack.py
src/plinder/data
__init__.py					7-8, 20-21
save_linked_structures.py					70
src/plinder/data/pipeline
tasks.py					759-763, 1019
utils.py					557-586, 601-602, 617-629, 641-650
src/plinder/eval/docking
utils.py					117, 123
Project Total

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