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evaluations
evaluations
 
 
src/ms2mol_evaluation
src/ms2mol_evaluation
 
 
.gitignore
.gitignore
 
 
.python-version
.python-version
 
 
README.md
README.md
 
 
create_lotus_expanded_db.py
create_lotus_expanded_db.py
 
 
docker-compose.yml
docker-compose.yml
 
 
env.env
env.env
 
 
pyproject.toml
pyproject.toml
 
 
run_cfm_eval.py
run_cfm_eval.py
 
 
run_fiora_eval.py
run_fiora_eval.py
 
 
run_gnps_eval.py
run_gnps_eval.py
 
 
run_iceberg_eval.py
run_iceberg_eval.py
 
 
run_metfrag_eval.py
run_metfrag_eval.py
 
 
run_metfrag_lotus_expanded.py
run_metfrag_lotus_expanded.py
 
 
run_sirius_eval.py
run_sirius_eval.py
 
 
sirius_top_k_proba.ipynb
sirius_top_k_proba.ipynb
 
 
uv.lock
uv.lock
 
 
why_sirius_fails.ipynb
why_sirius_fails.ipynb
 
 

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MS2Mol evaluation

This repository contains code to evaluate the performance of the different tools available for the annotation of small molecules from tandem mass spectrometry (MS/MS) data.

Currently, the following tools are supported:

  • CFM-ID
  • Metfrag
  • Sirius

Installation

uv sync

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