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-rw-r--r--tests/testthat/setup.R4
-rw-r--r--tests/testthat/test_chent.R17
-rw-r--r--tests/testthat/test_pai.R9
3 files changed, 20 insertions, 10 deletions
diff --git a/tests/testthat/setup.R b/tests/testthat/setup.R
index fb55272..4232120 100644
--- a/tests/testthat/setup.R
+++ b/tests/testthat/setup.R
@@ -2,3 +2,7 @@
skip_if_no_rdkit <- function() {
if (!chents:::rdkit_available) skip("RDKit is not available via reticulate")
}
+
+# Check availability of BCPC and PubChem
+bcpc_up <- webchem::ping_service("bcpc")
+pc_up <- webchem::ping_service("pc")
diff --git a/tests/testthat/test_chent.R b/tests/testthat/test_chent.R
index 76af7aa..4017042 100644
--- a/tests/testthat/test_chent.R
+++ b/tests/testthat/test_chent.R
@@ -3,15 +3,20 @@ test_that("We can initialise an object and add information", {
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$smiles, c(user = "CCCCCCCCO"))
- oct$try_pubchem() |>
- expect_message("Querying PubChem for name 1-octanol") |>
- expect_warning("Overwriting uninitialized InChIKey")
- expect_equal(oct$inchikey, structure("KBPLFHHGFOOTCA-UHFFFAOYSA-N", source = "pubchem"))
- expect_equal(oct$smiles[["PubChem"]], "CCCCCCCCO")
+
+ if (webchem::ping_service("pc")) {
+ oct$try_pubchem() |>
+ expect_message("Querying PubChem for name 1-octanol") |>
+ expect_warning("Overwriting uninitialized InChIKey")
+ expect_equal(oct$inchikey, structure("KBPLFHHGFOOTCA-UHFFFAOYSA-N", source = "pubchem"))
+ expect_equal(oct$smiles[["PubChem"]], "CCCCCCCCO")
+ expect_equal(round(oct$mw, 2), structure(130.23, source = "pubchem"))
+ }
skip_if_no_rdkit()
oct$get_rdkit() |>
expect_message("Get chemical information from RDKit using user SMILES")
- expect_equal(round(oct$mw, 2), structure(130.23, source = "pubchem"))
+
+ skip_if_not(pc_up)
expect_snapshot(print(oct))
})
diff --git a/tests/testthat/test_pai.R b/tests/testthat/test_pai.R
index 9d73b58..7d9c566 100644
--- a/tests/testthat/test_pai.R
+++ b/tests/testthat/test_pai.R
@@ -1,14 +1,15 @@
test_that("a pai object is correctly generated", {
- {glyphosate <- pai$new("glyphosate", rdkit = FALSE)} |>
- expect_message("Querying BCPC for glyphosate") |>
+ skip_if_not(bcpc_up & pc_up)
+ {glyphosate <- pai$new("glyphosate", rdkit = FALSE)} |>
+ expect_message("Querying BCPC for glyphosate") |>
expect_message("Querying PubChem for inchikey ")
-
+
# Check BCPC results
expect_equal(glyphosate$bcpc$cas, "1071-83-6")
expect_equal(glyphosate$bcpc$formula, "C3H8NO5P")
expect_equal(glyphosate$bcpc$iupac_name, "N-(phosphonomethyl)glycine")
-
+
expect_equal(names(glyphosate$identifier), "glyphosate")
# Check PubChem results

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