README.md

MS2Query 2.0

more to come...

Basic workflow (so far):

Library generation

from ms2query.create_new_library import create_new_library

ms2query_lib = create_new_library(
    spectra_files=["spectra.mgf"],
    annotation_files=[],
    output_folder="my_ms2query_folder/",
    model_path="models/ms2deepscore.pt"
)

Loading already generated library

from ms2query.create_new_library import load_created_library

lib = load_created_library("my_ms2query_folder/")