Natural Products Atlas (NPAtlas) MetFrag Local CSV

This is a local CSV file of the Natural Products Atlas (NPAtlas, https://www.npatlas.org/joomla/) for MetFrag (https://msbi.ipb-halle.de/MetFrag/).

Data was extracted to CSV from the TSV download provided by Justin van der Hooft, with column headers for compulsory fields adjusted to fit the MetFrag format. 13 entries containing "salty SMILES" were removed; 59 entries with singly charged formulas had the charge (55 positive, 4 negative) removed from the formula to produce results consistent with other MetFrag files (where neutral formula is required; no adjustment for +/-H was performed so these remained consistent with the mass entries with minimum manipulation - see xlsx file for traceback). Subsequent versions could be adjusted for different behaviour if desired. 

This file is for users wanting to integrate the latest NPAtlas into MetFrag CL workflows (offline), this file will be integrated into MetFrag online; please use the file in the dropdown menu rather than uploading this one.

Please credit the data source in any use of this file as the licence is CC-BY: https://www.npatlas.org/joomla/