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Add Interactions module and improve docking export#19

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kentoabeywardane merged 7 commits into
mainfrom
dev
Mar 7, 2026
Merged

Add Interactions module and improve docking export#19
kentoabeywardane merged 7 commits into
mainfrom
dev

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@kentoabeywardane

@kentoabeywardane kentoabeywardane commented Mar 7, 2026

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  • Added interaction module which uses ProLIF to compute protein-ligand interactions of complexes or docked compounds
    • Interaction fingerprint: Tanimoto similarity over reference and docked poses
    • Interaction recovery: recovery of interactions in the original reference. Ignores new interactions made in docked structure
  • General docstring improvements to docking module

@kentoabeywardane
kentoabeywardane merged commit 9bb2312 into main Mar 7, 2026
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@kentoabeywardane
kentoabeywardane deleted the dev branch March 7, 2026 20:22
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