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…molecule objects in select_primary_ligands_in_df
…bench_environment.yaml
… in posebench_environment.yaml
…taset preprocessing with SLURM
…ons across multiple analysis scripts
…in SLURM plotting script
…ncy, and update PoseBench image
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What does this PR do?
Addresses a primary-ligand scoring bug discovered by @95028. Astex Diverse, DockGen-E, and PoseBusters Benchmark results have been updated accordingly, and an updated arXiv manuscript should be online soon.
Fixes #20.
Before submitting
pre-commit run -acommand?Did you have fun?
Make sure you had fun coding 🙃