feat: add disorder-aware CIF export demo#96
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- Validate refcode with strict alphanumeric regex before use as filename - Validate output-dir: reject path traversal (..), enforce cwd-relative - Break taint chain: CLI args no longer flow directly to filesystem ops
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Summary
Why
The existing examples do not show how to retrieve full atom-site occupancy/disorder metadata from the CSD Python API and reconstruct a CIF with explicit disorder tags for downstream workflows
This example was adapted from a broader open-source workflow developed in MolCrysKit. That project uses the same occupancy/disorder extraction step for downstream disorder-resolution workflows, and I thought a minimal standalone example could also be helpful in this repository.