tests/testthat/test-extractors.R

In webchem: Chemical Information from the Web

test_that("extractors work with etox", {
  skip_on_cran()
  skip_if_not(ping_service("etox"), "ETOX service is down")

  out_etox_basic <- etox_basic(8252)
  expect_equal(cas(out_etox_basic), "50-00-0", ignore_attr = TRUE)
  expect_error(inchikey(out_etox_basic))
  expect_error(smiles(out_etox_basic))
})

test_that("extractors work with opsin", {
  skip_on_cran()
  skip_if_not(ping_service("opsin"), "OPSIN service is down")

  out_opsin_query <- opsin_query(c('Cyclopropane', 'Octane'))
  expect_error(cas(out_opsin_query), "CAS is not returned by this datasource!")
  expect_equal(inchikey(out_opsin_query),
                    c("LVZWSLJZHVFIQJ-UHFFFAOYSA-N",
                      "TVMXDCGIABBOFY-UHFFFAOYSA-N"), ignore_attr = TRUE)
  expect_equal(smiles(out_opsin_query), c("C1CC1", "CCCCCCCC"),
               ignore_attr = TRUE)
})

test_that("extractors work with BCPC compendium", {
  skip_on_cran()
  skip_if_not(ping_service("bcpc"), "BCPC compendium not reachable")

  out_bcpc_query <- bcpc_query(c('Fluazinam', 'Diclofop'), from = 'name')
  expect_equal(cas(out_bcpc_query), c("79622-59-6", "40843-25-2"),
               ignore_attr = TRUE)
  expect_equal(inchikey(out_bcpc_query),
                    c("UZCGKGPEKUCDTF-UHFFFAOYSA-N",
                      "OOLBCHYXZDXLDS-UHFFFAOYSA-N"), ignore_attr = TRUE)
  expect_error(smiles(out_bcpc_query), "SMILES is not returned by this datasource!")

})

test_that("extractors work with Wikidata", {
  skip_on_cran()
  skip_if_not(ping_service("wd"), "Wikidata service is down")

  id <- c("Q408646", "Q18216")
  out_wd_ident <- wd_ident(id)
  expect_equal(cas(out_wd_ident), c("3380-34-5", "50-78-2"), ignore_attr = TRUE)
  expect_equal(inchikey(out_wd_ident),
                    c("XEFQLINVKFYRCS-UHFFFAOYSA-N",
                      "BSYNRYMUTXBXSQ-UHFFFAOYSA-N"), ignore_attr = TRUE)
  expect_equal(smiles(out_wd_ident),
                    c("C1=CC(=C(C=C1Cl)O)OC2=C(C=C(C=C2)Cl)Cl",
                      "CC(=O)OC1=CC=CC=C1C(=O)O"), ignore_attr = TRUE)
})

test_that("extractors work with pubchem", {
  skip_on_cran()
  skip_if_not(ping_service("pc"), "Pubchem service is down")

  out_pc_prop <- pc_prop(c(5564, 2244))
  out_pc_prop2 <- pc_prop(5564, properties = c('MolecularFormula',
                                               'MolecularWeight'))
  expect_error(cas(out_pc_prop))
  expect_equal(inchikey(out_pc_prop),
                    c("XEFQLINVKFYRCS-UHFFFAOYSA-N",
                      "BSYNRYMUTXBXSQ-UHFFFAOYSA-N"), ignore_attr = TRUE)
  expect_error(inchikey(out_pc_prop2))
  expect_equal(smiles(out_pc_prop),
                    c("C1=CC(=C(C=C1Cl)O)OC2=C(C=C(C=C2)Cl)Cl",
                      "CC(=O)OC1=CC=CC=C1C(=O)O"), ignore_attr = TRUE)
  expect_error(smiles(out_pc_prop2))
})