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fuzzyKcatMatching: refactoring of BRENDA-based approach #158

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edkerk opened this issue May 25, 2022 · 1 comment · Fixed by #188
Closed
3 tasks

fuzzyKcatMatching: refactoring of BRENDA-based approach #158

edkerk opened this issue May 25, 2022 · 1 comment · Fixed by #188
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@edkerk
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edkerk commented May 25, 2022

Description of the new feature:

Instead of having GECKO's fuzzy matching approach directly modify the stoichiometric coefficients in the model, let it populate the model.kcat structure introduced in #156.

  • Use the model.ec.kcat structure as input for matchKcats, instead of the output from getEnzymeCodes
  • Instead of matchKcats always doing fuzzy matching, also have an option to only report (near-)precise matches.
  • Do not have readKcatData to directly modify the stoichiometric coefficients, but instead write kcat values into the model.ec.kcat structure. Instead, applyKcatConstraints can modify the S-matrix for selected reactions (with updateRxns flag).
@edkerk edkerk added the gecko3 label Jul 1, 2022
@edkerk edkerk changed the title refactor: fuzzy matching to populate kcat structure fuzzyKcatMatching: refactoring of BRENDA-based approach Jul 8, 2022
@edkerk edkerk removed the enhancement label Jul 8, 2022
@IVANDOMENZAIN IVANDOMENZAIN self-assigned this Jul 18, 2022
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edkerk commented Dec 21, 2022

Refactored to match the new model structure, but it basically uses the same fuzzy matching code as in GECKO1&2, as implemented in #188.

@edkerk edkerk linked a pull request Dec 21, 2022 that will close this issue
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@edkerk edkerk closed this as completed Dec 23, 2022
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