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Heuristic based feature annotations/identifications of LC-MS metabolomics dataset.

Project Description

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## Small library for features annotations in LC-MS metabolomics experiments:

  • [x] isotopes detection
  • [x] adducts/fragments annotation using simple heuristics (when conflicts)
  • [x] database search (HMDB, LMSD) from local sqlite file (fast)
  • [x] database assignment scoring based on predicted isotopic distribution and bayesian algorithm.
  • [ ] functionnal annotation, metabolite pathway enrichment analysis (MPEA)

More details [here](

## Dependancies

  • numpy
  • scipy
  • scikit-learn
  • pandas

## TODOs:

  • documentation
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