diff options
Diffstat (limited to 'tests')
| -rw-r--r-- | tests/testthat/test_chent.R | 13 | ||||
| -rw-r--r-- | tests/testthat/test_pai.R | 11 |
2 files changed, 16 insertions, 8 deletions
diff --git a/tests/testthat/test_chent.R b/tests/testthat/test_chent.R index 7594640..4546423 100644 --- a/tests/testthat/test_chent.R +++ b/tests/testthat/test_chent.R @@ -5,13 +5,18 @@ skip_if_no_rdkit <- function() { if (!chents:::rdkit_available) skip("RDKit is not available via reticulate") } -oct <- chent$new("1-octanol", smiles = "CCCCCCCCO", pubchem = FALSE, chyaml = FALSE) +oct <- chent$new("1-octanol", smiles = "CCCCCCCCO", rdkit = FALSE, pubchem = FALSE, chyaml = FALSE) + +test_that("We can initialise an object only with identifier and SMILES code", { + expect_equal(oct$identifier, c(X1.octanol = "1-octanol")) # The name of the identifier is generated using make.names() + expect_equal(oct$inchikey, structure(NA, source = "user")) + expect_equal(oct$smiles, c(user = "CCCCCCCCO")) +}) test_that("We can generate a chent object from SMILES using RDKit", { skip_if_no_rdkit() + oct$get_rdkit() expect_equivalent(round(oct$mw, 2), 130.23) - expect_equal(names(oct$identifier), "X1.octanol") - expect_equal(oct$smiles[["user"]], "CCCCCCCCO") }) test_that("We can add information retrieved from PubChem via webchem", { @@ -20,5 +25,5 @@ test_that("We can add information retrieved from PubChem via webchem", { ik = "KBPLFHHGFOOTCA-UHFFFAOYSA-N" attr(ik, "source") <- "pubchem" expect_equal(oct$inchikey, ik) - expect_equal(oct$smiles[["PubChem_Canonical"]], "CCCCCCCCO") + expect_equal(oct$smiles[["PubChem"]], "CCCCCCCCO") }) diff --git a/tests/testthat/test_pai.R b/tests/testthat/test_pai.R index 518fc56..f38672d 100644 --- a/tests/testthat/test_pai.R +++ b/tests/testthat/test_pai.R @@ -4,10 +4,13 @@ require(testthat) context("Generation of pai objects") -test_that("a pai object is correctly generated from an ambiguous name", { +test_that("a pai object is correctly generated", { 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") + glyphosate <- pai$new("glyphosate") + + # This did not give results at BCPC in previous times, so it was used to test + # the corresponding warning. + #bc <- pai$new("benzalkonium chloride") expect_equivalent(glyphosate$bcpc$cas, "1071-83-6") expect_equivalent(glyphosate$bcpc$formula, "C3H8NO5P") @@ -18,5 +21,5 @@ test_that("a pai object is correctly generated from an ambiguous name", { 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$smiles[["PubChem_Canonical"]], smiles) + expect_equal(glyphosate$smiles[["PubChem"]], smiles) }) |