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Create a metabolite ionisation database

Source: R/metabolite_database.R
metaboliteDB.Rd

Construct a metabolite electrospray ionisation database.

Usage

metaboliteDB(entries)

Arguments

entries

tibble containing accession information. See details. of the table containing the accession information within the SQL database.

Value

An object of S4 class MetaboliteDatabase

Details

The entries tibble should contain at least the following columns:

  • ID - Metabolite identification numbers

  • NAME - Metabolite names

  • SMILES - The metabolite SMILES structures

Examples

db <- metaboliteDB(amino_acids)
db
#> 
#> MetaboliteDatabase object containing 20 entries
#>