path: root/tests/testthat/test_pai.R

# For manual use of this file
require(chents)
require(testthat)

context("Generation of pai objects")

test_that("a pai object is correctly generated from an ambiguous name", {
  skip_on_travis() # server certificate verification failed in curl_fetch_memory()
  glyphosate <- pai$new("glyphosate", chyaml = FALSE)
  expect_message(pai$new("benzalkonium chloride", chyaml = FALSE), "did not give results")

  expect_equivalent(glyphosate$bcpc$cas, "1071-83-6")
  expect_equivalent(glyphosate$bcpc$formula, "C3H8NO5P")
  expect_equivalent(glyphosate$bcpc$iupac_name, "N-(phosphonomethyl)glycine")
  expect_equal(names(glyphosate$identifier), "glyphosate")
  ik = "XDDAORKBJWWYJS-UHFFFAOYSA-N"
  attr(ik, "source") <- c("bcpc", "pubchem")
  expect_equal(glyphosate$inchikey, ik)
  expect_equivalent(round(glyphosate$mw, 2), 169.07)
  smiles <- "C(C(=O)O)NCP(=O)(O)O"
  expect_equal(glyphosate$smiles[["PubChem_Canonical"]], smiles)
})