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fix: correct invalid species cross-references - #1029

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edkerk merged 2 commits into
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fix/invalid-species-xrefs
Jul 11, 2026
Merged

fix: correct invalid species cross-references#1029
edkerk merged 2 commits into
developfrom
fix/invalid-species-xrefs

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@edkerk

@edkerk edkerk commented Jul 11, 2026

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Main improvements in this PR:

As reported in #1023, several species and one reaction carried identifiers in the wrong annotation field, producing invalid identifiers.org URLs. Each misfiled identifier is moved to its correct field so no cross-reference is lost, and the KEGG export namespace is corrected.

  • metabolites.tsv: move 10 KEGG glycan IDs (Gxxxxx) from the ChEBI field to the KEGG field; move CE2416 (an EHMN ID) from the KEGG field to the EHMN field; set the water [i] metabolite (MAM02040i) MetaNetX ID to MNXM2 to match the other compartments; clear the placeholder BIOMASS MetaNetX ID on the biomass metabolites (MAM03970, MAM03971).
  • reactions.tsv: move HMR_3422 (an HMR2 ID) from the MetaNetX field to the HMR2 field of MAR05383.
  • annotateGEM.m: assign kegg.drug to KEGG drug IDs (Dxxxxx) and kegg.glycan to KEGG glycan IDs (Gxxxxx) instead of kegg.compound.

The exported model files (.xml, .xlsx, ...) are regenerated from these sources at release.

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 and others added 2 commits July 11, 2026 11:13
Move mis-filed identifiers to their correct annotation field so no
cross-reference is lost, and assign the correct KEGG identifiers.org
namespace on export.

metabolites.tsv:
- move 10 KEGG glycan IDs (G-numbers) from the ChEBI field to the KEGG
  field (each metabolite already has its KEGG compound ID)
- move CE2416, an EHMN ID, from the KEGG field to the EHMN field
- set the water[i] metabolite (MAM02040i) MetaNetX ID to MNXM2, matching
  the other eight compartments
- clear the placeholder MetaNetX ID "BIOMASS" on the biomass metabolites
  (MAM03970, MAM03971), which have no MetaNetX ID

reactions.tsv:
- move HMR_3422, an HMR2 ID, from the MetaNetX field to the HMR2 field of
  MAR05383 (MAR03422 no longer exists and is listed among its retired IDs)

annotateGEM.m:
- assign kegg.drug to KEGG drug IDs (Dxxxxx) and kegg.glycan to KEGG
  glycan IDs (Gxxxxx) instead of kegg.compound when building metabolite
  MIRIAMs

Exported model files (.xml, .xlsx, ...) are regenerated from these
sources at release.
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This PR has been automatically tested with GH Actions. Here is the output of the MACAW test:

Starting dead-end test...
- Found 1384 dead-end metabolites.
- Found 1141 reactions incapable of sustaining steady-state fluxes in either direction due to these dead-ends.
- Found 1369 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 377 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.
- 377 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/testResults/.

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

@edkerk

edkerk commented Jul 11, 2026

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Only changes to identifiers, no structural changes.

@edkerk
edkerk merged commit 62f0b04 into develop Jul 11, 2026
@edkerk
edkerk deleted the fix/invalid-species-xrefs branch July 11, 2026 09:41
@edkerk edkerk added this to the 2.0.1 milestone Jul 11, 2026
@edkerk edkerk mentioned this pull request Jul 15, 2026
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