diff options
Diffstat (limited to 'tests/testthat')
| -rw-r--r-- | tests/testthat/test_chent.R | 4 | ||||
| -rw-r--r-- | tests/testthat/test_pai.R | 17 |
2 files changed, 11 insertions, 10 deletions
diff --git a/tests/testthat/test_chent.R b/tests/testthat/test_chent.R index 094ff8b..7594640 100644 --- a/tests/testthat/test_chent.R +++ b/tests/testthat/test_chent.R @@ -2,7 +2,7 @@ context("Generation of chent objects") # Check if we can use RDKit skip_if_no_rdkit <- function() { - if (!chents:::rdkit_available()) skip("RDKit is not available via PythonInR") + if (!chents:::rdkit_available) skip("RDKit is not available via reticulate") } oct <- chent$new("1-octanol", smiles = "CCCCCCCCO", pubchem = FALSE, chyaml = FALSE) @@ -15,7 +15,7 @@ test_that("We can generate a chent object from SMILES using RDKit", { }) test_that("We can add information retrieved from PubChem via webchem", { - oct$try_pubchem() + expect_warning(oct$try_pubchem(), "Overwriting uninitialized InChIKey") expect_equivalent(round(oct$mw, 2), 130.23) ik = "KBPLFHHGFOOTCA-UHFFFAOYSA-N" attr(ik, "source") <- "pubchem" diff --git a/tests/testthat/test_pai.R b/tests/testthat/test_pai.R index de1f235..518fc56 100644 --- a/tests/testthat/test_pai.R +++ b/tests/testthat/test_pai.R @@ -4,18 +4,19 @@ require(testthat) context("Generation of pai objects") -test_that("a pai object is correctly generated from an ambiguous name, with warning", { - expect_warning(glyphosate <- pai$new("glyphosate", chyaml = FALSE)) - expect_warning(pai$new("benzalkonium chloride", chyaml = FALSE)) +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$alanwood$cas, "1071-83-6") - expect_equivalent(glyphosate$alanwood$formula, "C3H8NO5P") - expect_equivalent(glyphosate$alanwood$iupac_name, "N-(phosphonomethyl)glycine") + 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$identifier), "glyphosate") ik = "XDDAORKBJWWYJS-UHFFFAOYSA-N" - attr(ik, "source") <- c("alanwood", "pubchem") + attr(ik, "source") <- c("bcpc", "pubchem") expect_equal(glyphosate$inchikey, ik) - expect_equivalent(round(glyphosate$mw, 2), 169.07) + expect_equivalent(round(glyphosate$mw, 2), 169.07) smiles <- "C(C(=O)O)NCP(=O)(O)O" expect_equal(glyphosate$smiles[["PubChem_Canonical"]], smiles) }) |