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Fix: change the bounds of MAR04644 #973

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merged 4 commits into from
Feb 17, 2025

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JHL-452b
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Main improvements in this PR:

As proposed in #969

  • Change the MAR04644 to be irreversible.

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

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github-actions bot commented Feb 15, 2025

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

Starting dead-end test...
- Found 1523 dead-end metabolites.
- Found 1328 reactions incapable of sustaining steady-state fluxes in either direction due to these dead-ends.
- Found 1975 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.

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LGTM!

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

     cellLine     TP     TN     FP    FN     accuracy    sensitivity    specificity       F1         MCC   
__________ __ ____ __ ___ ________ ___________ ___________ ________ ________

{'DLD1' } 39 2155 63 279 0.86514 0.12264 0.9716 0.18571 0.15884
{'GBM' } 35 2134 67 299 0.85562 0.10479 0.96956 0.16055 0.12797
{'HCT116'} 49 2179 57 306 0.8599 0.13803 0.97451 0.21258 0.19536
{'HELA' } 32 2237 74 250 0.87505 0.11348 0.96798 0.16495 0.12807
{'RPE1' } 15 2175 87 258 0.86391 0.054945 0.96154 0.08 0.026002
{'all' } 7 2375 99 112 0.91863 0.058824 0.95998 0.062222 0.019875

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

@JHL-452b JHL-452b merged commit ad1b27b into develop Feb 17, 2025
@JHL-452b JHL-452b deleted the Fix-Curate-reversibility-of-MAR04644 branch February 17, 2025 08:43
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2 participants