trans_id — trans_id • DoOR.functions

Translate chemical identifiers from one to the other.

Usage

trans_id(x, from = "CAS", to = "InChIKey",
  odor_data = door_default_values("odor"))

Arguments

x: character vector, one or many chemical identifiers
from: character, the type of identifier to translate from (one of the column names of “odor“)
to: character, the type of identifier to translate from (one of the column names of “odor“)
odor_data: the data frame containing the odor information (defaults to “odor“).

Value

character vector of translated chemical identifiers

Examples

# load data
library(DoOR.data)

# transform CAS to InChIKey
trans_id("123-92-2")
#> [1] "MLFHJEHSLIIPHL-UHFFFAOYSA-N"

# transform Name to InChIKey
trans_id("isopentyl acetate", "Name")
#> [1] "MLFHJEHSLIIPHL-UHFFFAOYSA-N"

# transform SMILE to InChIKey
trans_id("C(C(C)C)COC(=O)C", "SMILES", "Name")
#> [1] "isopentyl acetate"