This data frame contains the results of submitting the smiles chemical structure to classyfire webpage (classyfire.wishartlab.com).
Format
smiles2classyfire
- Name
metabolite name present in this package
- INCHIKEY
manually retrieved INCHIKEY
- SMILES
manually retrieved smiles
- SMILES_CF
smiles reported by classyfire
- inchikey_CF
inchikey reported by classyfire
- Kingdom_CF
Chemical classification reported by classyfire
- Superclass_CF
Chemical classification reported by classyfire
- Class_CF
Chemical classification reported by classyfire
- Subclass_CF
Chemical classification reported by classyfire
Details
You can replicate this query submitted on August 27th 2023 by
exploring the inst/extdata/classyfire folder contained in this package.
In this folder, you will find the following:
smiles2classyfire.tsv: the table submitted to classyfire webpagequery_11202230.json: the json file retrieved from this queryclassydire_results.csv: a tidy version of the classyfire results.