fix: remove charge-imbalanced duplicate lipoxygenase reactions (#348)#1040
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fix: remove charge-imbalanced duplicate lipoxygenase reactions (#348)#1040edkerk wants to merge 1 commit into
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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... This and a more detailed output from MACAW are also committed to
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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.
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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.
deprecatedReactions.tsv):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.
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