LCSB Environmental Cheminformatics Group
Published September 9, 2019 | Version WormJam_20190910
Dataset Open

WormJam Metabolites Local CSV for MetFrag

Creators

  • 1. HelmholtzZentrum Muenchen
  • 2. LCSB, Uni Luxembourg

Description

This is a local CSV file of WormJam (https://www.tandfonline.com/doi/full/10.1080/21624054.2017.1373939) for MetFrag (https://msbi.ipb-halle.de/MetFrag/).

The text file provided by Michael (also part of this dataset) was modified into CSV by adding identifiers and adjusting headers for MetFrag import.  

This CSV file is for users wanting to integrate WormJam 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.

Update 10 Sept 2019: curated truncated InChIKey, InChI entries, added missing SMILES, added DTXSIDs by InChIKey match.

Files

WormJam_09Sept19.csv

Files (1.5 MB)

Name Size Download all
md5:9b9450e9da9214b64c918d5d3cd761b9
502.8 kB Preview Download
md5:11698995c654f59ce33e629495fb6a9a
510.3 kB Preview Download
md5:4fce17888a76b5e7031abc8afe54b677
493.0 kB Preview Download

Additional details

Related works

Is supplement to
10.1080/21624054.2017.1373939 (DOI)
https://msbi.ipb-halle.de/MetFrag/ (URL)