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Fix atom_to_token remapping for variable insertions in visibility=1 scaffolds, respect defined structure_groups visibility and constraint validation for file entities, and CIF writer#155

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@cmoscy cmoscy commented Jan 15, 2026

Hey! Couple things that come up when working with file-based templates, constraints, etc.

File Issue Fix
data.py Mid-sequence padding causes atom_to_token misalignment Remap indices after filtering
mmcif.py loop.length() unreliable with missing residues Manual counter for sequential IDs
schema.py id: "all" ignores visibility value Respect user-specified visibility
schema.py Missing constraint validation for file chains Check both parsed and file chains

pr155-changes.md

Cody added 2 commits January 13, 2026 12:43
… bugs

- structure_groups: respect visibility value for id: "all"
- constraints: validate file entity chains and fix missing raise statements
- CIF writer: use manual counter instead of unreliable loop.length()
@cmoscy cmoscy changed the title Fix structure_groups visibility, file entity validation, and CIF writer Fix atom_to_token remapping for variable insertions in visibility=1 scaffolds, structure_groups visibility and constraint validation for file entities, and CIF writer Jan 19, 2026
@cmoscy cmoscy changed the title Fix atom_to_token remapping for variable insertions in visibility=1 scaffolds, structure_groups visibility and constraint validation for file entities, and CIF writer Fix atom_to_token remapping for variable insertions in visibility=1 scaffolds, respect defined structure_groups visibility and constraint validation for file entities, and CIF writer Jan 19, 2026
@cmoscy cmoscy closed this Jan 20, 2026
@cmoscy cmoscy reopened this Jan 20, 2026
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