Improve MolecularStructure conversion #90

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diegozea merged 1 commit into master from codex/implement-direct-conversion-from-molecularstructure-to-pdbre

Jun 12, 2025

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diegozea commented Jun 12, 2025

Summary

optimize converting MolecularStructure to MIToS PDBResidue vector
handle disordered residues and atoms without allocating an MMCIF dict
construct a MolecularStructure from Vector{PDBResidue} directly
document conversion helpers

Testing

julia --project -e 'push!(LOAD_PATH, "test"); using MIToSTests; MIToSTests.retest("PDB"); MIToSTests.retest("PDB")'

https://chatgpt.com/codex/tasks/task_b_68498df17900832dafe193419ed86728


          Add docstrings for conversion helpers

307199f

diegozea added the codex label

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ChatGPT Codex Connector

diegozea merged commit c73c5cd into master

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