Make a simple method for database search

glasgowcompbio / vimms

A programmable and modular LC/MS simulator in Python

MIT License

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Closed sdrogers closed 4 years ago

sdrogers commented 4 years ago

Make a method that can compare the spectra generated (i.e. straight from the MS2 scans or from a .mgf that comes from, say MSDIAL) to databases
Initially support GNPS and MassBank
Make a pickle of the db objects for quick loading
Possibly add pickles to the fixtures?