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cheminfo / dereplication

Computing similarity between experimental and predicted mass spectra.
https://cheminfo.github.io/dereplication/
MIT License
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Create database from ISDB #1

Closed lpatiny closed 4 years ago

lpatiny commented 4 years ago

Create the full database as a JSON from the data present on ISDB

In the ZIP you have the mgf files and the csv files. You can first merge them with the proposed bash script.

The csv file can be parse using 'papaparse'. After the extra meta information present in the CSV should be added to the MGF file.

Once everything is combined the data should be saved as a JSON.

opatiny commented 4 years ago

ISBD: http://oolonek.github.io/ISDB/

opatiny commented 4 years ago

To combine the csv files in ISDB, run ./merge_db.sh.

To combine the mgf files, use cat *.mgf >> UNDP_ISDB.mgf.

opatiny commented 4 years ago

Done. Resulting data is in dereplication/data. Script used to generate it is dereplication/data/predicted/generatePredictions.js.