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feat: improve metabolite annotations #30

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3 tasks done
sulheim opened this issue Oct 17, 2018 · 2 comments
Open
3 tasks done

feat: improve metabolite annotations #30

sulheim opened this issue Oct 17, 2018 · 2 comments
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feat new feature or request

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@sulheim
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sulheim commented Oct 17, 2018

Description of the issue:

All metabolites in the model should have chebi-identifiers. This was explicitly mentioned during the Cobra-conference 2018, and seems to be a consensus. The identifier is described here: https://www.ebi.ac.uk/miriam/main/datatypes/MIR:00000002

Expected feature/value/output:

Model where all metabolites have been annotated with a chebi-identifier.

Current feature/value/output:

511 of 2015 metabolites are missing the chebi-identifier

Reproducing these results:

import cobra
model = cobra.io.read_sbml_model("./ModelFiles/xml/scoGEM.xml")
j = 0
   ...: for i in model.metabolites:
   ...:     try:
   ...:         i.annotation["chebi"]
   ...:     except:
   ...:         j+=1
print("N metabolites: ", len(model.metabolites))
print("N metabolites without chebi-annotation: ", j)

I hereby confirm that I have:

  • Tested my code with all requirements for running the model
  • Done this analysis in the master branch of the repository
  • Checked that a similar issue does not exist already
@sulheim sulheim added the feat new feature or request label Oct 17, 2018
@sulheim sulheim changed the title feat: add chebi identifiers to all metabolites feat: improve metabolite annotations Nov 14, 2018
@sulheim
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sulheim commented Nov 14, 2018

I add a couple of more tasks to this issue, because I think all metabolites should have:

  • formula (for the corresponding charge)
  • charge
  • mass (not really important)

@sulheim
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sulheim commented Nov 16, 2018

  • make sure all chebi annotations follow the CHEBI:\d+$ pattern
  • all metabolites chebi-annotated

sulheim added a commit that referenced this issue Nov 19, 2018
First, chebi patterns of existing annotations are either:
1) removed if the came from Sco4 (many were wrong)
2) reformatted to the pattern CHEBI:\d+

Closes one of the tasks in #30

The, I added new chebi annotations to metabolites based on the metanetx id,
and used a library called libchebipy to avoid secondary IDs.

Still (only) 202 metabolites without chebi annotation.
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