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chore: update model I/O functions and documentation #883

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@edkerk edkerk commented Oct 19, 2024

Main improvements in this PR:

  • Refactor:

    • Use RAVEN functions readYAMLmodel, writeYAMLmodel and exportForGit, instead of the Human-GEM specific importYaml, exportYaml and exportHumanGEM.
    • Modify increaseHumanGEMVersion, and include a check that Human-GEM.yml and model/tsv files match.
    • Prepare for Human-GEM.txt to show metNames[comps] instead of metIDs.
    • Full round of I/O with Human-GEM.yml using RAVEN 2.10.0. Changes in txt (major, see above), xml and mat (both minor) will appear with next release.
    • Remove duplicate getGenesFromGrRules function, already present in RAVEN.
  • Documentation:

    • Update README.md to reflect changes in model I/O functions, more clearly explain the software requirements and the ability to contribute to development without RAVEN.

I hereby confirm that I have:

  • Tested my code on my own computer for running the model
  • Selected develop as a target branch
  • Any removed reactions and metabolites have been moved to the corresponding deprecated identifier lists

@edkerk edkerk requested a review from feiranl October 19, 2024 19:48
@edkerk edkerk linked an issue Oct 19, 2024 that may be closed by this pull request
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github-actions bot commented Oct 28, 2024

This PR has been automatically tested with GH Actions. Here is the output of the MACAW test:

Starting dead-end test...
- Found 1514 dead-end metabolites.
- Found 1319 reactions incapable of sustaining steady-state fluxes in either direction due to these dead-ends.
- Found 1977 reversible reactions that can only carry steady-state fluxes in a single direction due to dead-ends.
Starting duplicate test...
- Skipping redox duplicates because no redox_pairs and/or proton_ids were provided.
- Found 447 reactions that were some type of duplicate:
- 0 were completely identical to at least one other reaction.
- 13 involve the same metabolites but go in the opposite direction or have the opposite reversibility as at least one other reaction.
- 447 involve the same metabolites but with different coefficients as at least one other reaction.

This and a more detailed output from MACAW are also committed to data/macawResults/.

Note: In the case of multiple test runs, this post will be edited.

@SysBioChalmers SysBioChalmers deleted a comment from github-actions bot Oct 28, 2024
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update model files
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