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Pull request overview
This PR aims to resolve incorrect N-terminal PRO hydrogen placement (which breaks dreid-typer atom-type assignment) by bumping the bio-forge dependency to pull in an upstream fix.
Changes:
- Bump
bio-forgedependency from0.4.0to0.4.1inCargo.toml.
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TKanX
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bugfix/19-n-terminal-pro-wrong-sp3-hybridization-in-bio-forge-causes-dreid-typer-atom-type-failure
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Summary:
bio-forge ≤0.4.0incorrectly assigns primary-amine sp³ geometry to every N-terminal residue, over-placing one hydrogen on PRO's secondary amine nitrogen. The spurious H inflates the nitrogen degree seen bydreid-typer, causing atom-type assignment to fail for any structure with an N-terminal PRO. Bumpsbio-forgeto 0.4.1 to pull in the upstream fix.Changes:
bio-forgeto0.4.1inCargo.toml