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Description
The basic usage code for MSMetaEnhancer will not work when followed:
import asyncio
from MSMetaEnhancer import Application
app = Application()
# import your .msp file
app.load_spectra('tests/test_data/sample.msp', file_format='msp')
# curate given metadata (e.g. fix CAS numbers)
app.curate_metadata()
# specify requested services (these are supported)
services = ['CTS', 'CIR', 'IDSM', 'PubChem', 'BridgeDb', 'RDKit']
# specify requested jobs
jobs = [('name', 'inchi', 'IDSM'), ('inchi', 'formula', 'IDSM'), ('inchi', 'inchikey', 'IDSM'),
('inchi', 'iupac_name', 'IDSM'), ('inchi', 'canonical_smiles', 'IDSM')]
# run asynchronous annotations of spectra data
asyncio.run(app.annotate_spectra(services, jobs))
# export .msp file
app.save_spectra('tests/test_data/sample_out.msp', file_format='msp')
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