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diff-use / sampleworks Public

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New clash score script and improvements to the CIF patching script.#87

Merged

marcuscollins merged 4 commits intomaindiff-use/sampleworks:mainfrom

mdc-add-phenix-clashscorediff-use/sampleworks:mdc-add-phenix-clashscoreCopy head branch name to clipboard

Feb 11, 2026

Conversation Commits4 (4)Checks Files changed

Merged

New clash score script and improvements to the CIF patching script.#87
marcuscollins merged 4 commits intomainfrom
mdc-add-phenix-clashscore

Commits

Commits on Feb 10, 2026

adding script to compute clashscores using phenix.clashscore; making sure cif patching script doesn't write nan coordinates; reorg'ing dependencies in pyproject.toml
marcuscollins
committed

Commits on Feb 11, 2026

Addressing coderabbit f/b on PR 87
marcuscollins
committed
Addressing k.chrispen's f/b on PR 87
marcuscollins
committed
addressing more coderabbit f/b
marcuscollins
committed

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