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ddmms / ml-peg Public

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Add supramolecular benchmark: PLA15#69

Open

joehart2001 wants to merge 6 commits intomainddmms/ml-peg:mainfrom

add-supra-PLA15ddmms/ml-peg:add-supra-PLA15Copy head branch name to clipboard

Conversation Commits6 (6)Checks Files changed

Open

Add supramolecular benchmark: PLA15#69
joehart2001 wants to merge 6 commits intomainfrom
add-supra-PLA15

Commits

Commits on Sep 22, 2025

PLA15 calc, analysis and app initial commit + edit pyproject.toml to add MDAnalysis package
joehart2001
committed

Commits on Sep 24, 2025

docs
joehart2001
committed
docs index
joehart2001
committed
edit calc file to add the type of protein ligand interaction to the atoms.info e.g. ion-ion or ion-neural (no neutral-neutral here)
joehart2001
committed
add interaction type MAEs to analysis and also pearson's r^2
joehart2001
committed
update docs with metrics
joehart2001
committed

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