Modular functions, support grouping chains, and partial support for Chai-1 models#22

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y1zhou wants to merge 44 commits intoDunbrackLab:mainfrom

Commits on Nov 30, 2025

refactor: WIP initial attempt to clean up the script with LLMs
y1zhou
committed

Commits on Dec 2, 2025

perf: merge pDockQ and pDockQ2 functions to avoid recomputing masks
y1zhou
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fix: WIP get per-residue scores calculated correctly
y1zhou
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feat: reach parity with the orignal script for all except row orders in the .pml output
y1zhou
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feat: add cli arg for forcing the input model type and skip guessing
y1zhou
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test: add example files because the original ones were missing iptm inputs
y1zhou
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refactor: move per-residue line formatting to a separate dataclass
y1zhou
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refactor: moving around code chunks for better readability
y1zhou
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Initial plan
Copilot
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Refactor summary_lines to use SummaryResult dataclass

Copilot
and
y1zhou
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Update aggregate_byres_scores docstring with return type details

Copilot
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y1zhou
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Rename SummaryResult to ChainPairScoreResults and update field names

Copilot
and
y1zhou
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Merge pull request #1 from y1zhou/copilot/refactor-summary-lines-dataclass
y1zhou
authored

Commits on Dec 4, 2025

Commits on Dec 5, 2025

Commits on Dec 8, 2025

Merge pull request #2 from y1zhou/copilot/add-cli-argument-chain-groups
y1zhou
authored

Commits on Dec 9, 2025

Commits on Dec 18, 2025