R/FILTERING-post_inchikey.R

In NIVANorge/chemspiderapi: R Wrapper for ChemSpider's API Services

#' @title Post an InChIKey as ChemSpider query
#' @description Functionality to post an InChIKey to obtain a \code{queryId} for use in \code{chemspiderapi::get_status()} and \code{chemspiderapi::get_results()}.
#' @details The validity criteria for InChIKeys are outlined here: \url{https://www.inchi-trust.org/technical-faq/#13.1}. If certain criteria are not met by the input \code{inchikey}, \code{chemspideR::post_inchikey()} returns an error message (and does not perform an API query). In the case of a non-standard \code{inchikey}, a warning is issued but the query will be performed.
#' @param inchikey A valid 27-character InChIKey; see Details.
#' @param apikey A valid 32-character string with a valid key for ChemSpider's API services.
#' @param coerce \code{logical}: should the list be coerced to a data.frame? Defaults to \code{FALSE}.
#' @param simplify \code{logical}: should the results be simplified to a vector? Defaults to \code{FALSE}.
#' @return Returns the queryId string as (named) character vector.
#' @seealso \url{https://developer.rsc.org/compounds-v1/apis/post/filter/inchikey}
#' @author Raoul Wolf (\url{https://github.com/RaoulWolf/})
#' @examples \dontrun{
#' ## Post the InChIKey of caffeine to obtain a queryId
#' inchikey <- "RYYVLZVUVIJVGH-UHFFFAOYSA-N"
#' apikey <- "A valid 32-character Chemspider API key"
#' post_inchikey(inchikey = inchikey, apikey = apikey)
#' }
#' @importFrom curl curl_fetch_memory handle_setheaders handle_setopt new_handle
#' @importFrom jsonlite fromJSON toJSON
#' @export
post_inchikey <- function(inchikey, apikey, coerce = FALSE, simplify = FALSE) {
  
  .check_inchikey(inchikey)
  
  .check_apikey(apikey)

  data <- list("inchikey" = inchikey)
  data <- jsonlite::toJSON(data, auto_unbox = TRUE)

  header <- list("Content-Type" = "", "apikey" = apikey)

  url <- Sys.getenv("POST_INCHIKEY_URL", 
                    "https://api.rsc.org/compounds/v1/filter/inchikey")
  
  handle <- curl::new_handle()

  curl::handle_setopt(handle, customrequest = "POST", postfields = data)

  curl::handle_setheaders(handle, .list = header)

  raw_result <- curl::curl_fetch_memory(url = url, handle = handle)

  .check_status_code(raw_result$status_code)
  
  result <- rawToChar(raw_result$content)
  result <- jsonlite::fromJSON(result)
  
  if (coerce) {
    result <- as.data.frame(result, stringsAsFactors = FALSE)
  }
  
  if (simplify) {
    result <- unlist(result, use.names = FALSE)
  }
  
  result
}