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Convert compound identifiers in the local FooDB database

Source: R/foodb.R
foodb_convert.Rd

Convert compound identifiers in the local FooDB database

Usage

foodb_convert(query, from, to, verbose = getOption("verbose"))

Arguments

query

character; a character of compound identifiers to convert.

from

The type of identifier provided in query. See Details for allowed values.

to

The type of identifier to convert to. See Details for allowed values.

verbose

logical; should verbose messages be printed to the console?

Value

A data frame of converted identifiers, in the same order as the input query. If an identifier could not be converted, the corresponding output will be NA. If multiple matches are found for a query, all matches will be returned in separate rows.

Details

Allowed values for from and to are:

  • id: internal numeric ID in the FooDB database

  • public_id: public numeric ID in the FooDB database

  • name: compound name

  • cas_number: CAS number

  • moldb_smiles: SMILES string

  • moldb_inchi: InChI string

  • moldb_inchikey: InChIKey string

  • moldb_iupac: IUPAC name

Examples

if (FALSE) { # \dontrun{
foodb_convert("4", from = "id", to = "name")
foodb_convert("FDB000004", from = "public_id", to = "cas_number")
} # }