with_cts: Auto-translate identifiers and search databases

In ropensci/webchem: Chemical Information from the Web

Auto-translate identifiers and search databases

Description

Supply a query of any type (e.g. SMILES, CAS, name, InChI, etc.) along with any webchem function that has query and from arguments. If the function doesn't accept the type of query you've supplied, this will try to automatically translate it using CTS and run the query.

Usage

with_cts(query, from, .f, .verbose = getOption("verbose"), ...)

Arguments

query	character; the search term
from	character; the format or type of query. Commonly accepted values are "name", "cas", "inchi", and "inchikey"
.f	character; the (quoted) name of a webchem function
.verbose	logical; print a message when translating query?
...	other arguments passed to the function specified with .f

Value

returns results from .f

Note

During the translation step, only the first hit from CTS is used. Therefore, using this function to translate on the fly is not foolproof and care should be taken to verify the results.

Examples

## Not run: 
with_cts("XDDAORKBJWWYJS-UHFFFAOYSA-N", from = "inchikey", .f = "get_etoxid")

## End(Not run)

ropensci/webchem documentation built on Feb. 23, 2024, 6:28 p.m.