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Balancing equations #1

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zoey-rw opened this issue Apr 19, 2022 · 0 comments
Open
6 tasks

Balancing equations #1

zoey-rw opened this issue Apr 19, 2022 · 0 comments

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@zoey-rw
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zoey-rw commented Apr 19, 2022

Continuing discussion from opencobra/memote/issues/732

The notebook 02_balance_equations.ipynb contains examples of identifying unbalanced reactions using memote's find_charge_unbalanced_reactions(). Charges for metabolites can be investigated in MetanetX and BiGG using the R functions in 02_check_equation_stoichiometry.r Switching to R is cumbersome, but I can code much faster in it, so the R code can be translated to Python at a later time.

Ideally, each example will include a different strategy for balancing an equation (or deciding that it should be left alone)

To do:

  • find a good "example model" to demonstrate fixes (having trouble getting cobrapy to read BiGG models directly)
  • figure out why BiGG metabolites are not always listed in the MetanetX cross-ref, even if they're not deprecated
  • determine whether deprecated IDs need to be linked in

Examples:

  • example: simply adding proton to one side
  • example: modifying metabolite charge or coefficient
  • example: deciding not to balance an equation
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