DD-DeCaF / simulations

Model service which takes care of adjusting model according to incoming messages and returns information such as fluxes, theoretical maximum yields, etc
Apache License 2.0
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Feat: add pytfa metabolomics #155

Open carrascomj opened 4 years ago

carrascomj commented 4 years ago

This pull request adds pytfa to simulations and an interface to access the thermodynamic flux balance analysis (TMFA). This also includes a new simulation method: tmfa. At the moment, the method can just be used if metabolomics data is provided, therefore the models are prepared only when TMFA is called, to avoid useless computation.

The equilibrator side failed for some of the models so I decided to go with the thermoDB provided in the pytfa repository.

Unresolved yet:

codecov-io commented 4 years ago

Codecov Report

:exclamation: No coverage uploaded for pull request base (devel@b667057). Click here to learn what that means. The diff coverage is 78.65%.

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@@           Coverage Diff            @@
##             devel     #155   +/-   ##
========================================
  Coverage         ?   76.71%           
========================================
  Files            ?       23           
  Lines            ?     1078           
  Branches         ?        0           
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  Hits             ?      827           
  Misses           ?      251           
  Partials         ?        0
Impacted Files Coverage Δ
src/simulations/schemas.py 100% <100%> (ø)
src/simulations/storage.py 84.31% <100%> (ø)
src/simulations/resources.py 76.4% <35.71%> (ø)
src/simulations/modeling/simulations.py 90.47% <66.66%> (ø)
src/simulations/modeling/pytfa_helpers.py 84.74% <69.23%> (ø)
src/simulations/modeling/community.py 93.02% <97.36%> (ø)

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