Nothing
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))
})
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