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

Name		Name	Last commit message	Last commit date
evaluations/cfmid_lotus		evaluations/cfmid_lotus
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
uv.lock		uv.lock
why_sirius_fails.ipynb		why_sirius_fails.ipynb

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