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Addition of file export path#192

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talagayev wants to merge 14 commits intowolberlab:mainfrom
talagayev:add_export
Open

Addition of file export path#192
talagayev wants to merge 14 commits intowolberlab:mainfrom
talagayev:add_export

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@talagayev
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@talagayev talagayev commented Mar 22, 2026

Implements an additional feature of exporting files created through the PDB Path in various formats compatible with other MD simulation workflows

Changes made:

  • Addition of Export Workflow option in OpenMMDL Setup, which allows to save files, prepared with the PDB Path in formats compatible with other MD simulation workflows
  • Addition of test_export.py
  • Documentation update with addition of Export tutorial

PR Checklist

  • Issue raised/referenced?
  • Tests updated/added?
  • Documentation updated/added?
  • CHANGELOG file updated?
  • Is your name in AUTHORS?

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