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fix: remove charge-imbalanced duplicate lipoxygenase reactions (#348)#1040

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fix: remove charge-imbalanced duplicate lipoxygenase reactions (#348)#1040
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fix/remove-mar01364

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@edkerk edkerk commented Jul 11, 2026

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Main improvements in this PR:

As reported in #348, five arachidonate/DHA peroxidation reactions are 1:1 duplicates of balanced multi-stoichiometry reactions that produce the same hydroperoxide (same substrate and product, no GPR), but with charge-imbalanced stoichiometry.

  • Remove the charge-imbalanced 1:1 versions, keeping the balanced counterparts (removed reactions moved to deprecatedReactions.tsv):
Removed Kept (balanced) Product
MAR01364 MAR03880 12-peroxy-eicosatetraenoate
MAR01355 MAR03882 8-peroxy-eicosatetraenoate
MAR01358 MAR03878 9-peroxy-eicosatetraenoate
MAR01361 MAR03884 11-peroxy-eicosatetraenoate
MAR01405 MAR03261 10-peroxy-docosahexaenoate

Each product is still produced by its balanced counterpart, so the model stays balanced.

The deeper cause (hydroperoxide and hydroxy fatty-acid metabolites that are one H short, affecting ~105 reactions) is tracked separately in #1042.

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 mentioned this pull request Jul 11, 2026
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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 added this to the 2.1.0 milestone Jul 11, 2026
Five arachidonate/DHA peroxidation reactions are 1:1 duplicates of
balanced multi-stoichiometry reactions that produce the same
hydroperoxide (same substrate and product, no GPR), but with
charge-imbalanced stoichiometry. Remove the imbalanced 1:1 versions and
keep the balanced counterparts:

  removed    kept       product
  MAR01364   MAR03880   12-peroxy-eicosatetraenoate
  MAR01355   MAR03882   8-peroxy-eicosatetraenoate
  MAR01358   MAR03878   9-peroxy-eicosatetraenoate
  MAR01361   MAR03884   11-peroxy-eicosatetraenoate
  MAR01405   MAR03261   10-peroxy-docosahexaenoate

Each product is still produced by its balanced counterpart, so the model
stays balanced. Removed reactions moved to deprecatedReactions.tsv.

The deeper cause (hydroperoxide and hydroxy fatty-acid metabolites that
are one H short, affecting ~105 reactions) is tracked in a separate issue.
@edkerk
edkerk force-pushed the fix/remove-mar01364 branch from 9e41892 to fc0ae2d Compare July 11, 2026 13:16
@edkerk edkerk changed the title fix: remove charge-imbalanced duplicate lipoxygenase reaction MAR01364 fix: remove charge-imbalanced duplicate lipoxygenase reactions (#348) Jul 11, 2026
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