diff options
Diffstat (limited to 'tests/testthat/test_chent.R')
| -rw-r--r-- | tests/testthat/test_chent.R | 6 |
1 files changed, 1 insertions, 5 deletions
diff --git a/tests/testthat/test_chent.R b/tests/testthat/test_chent.R index 1f4a186..76af7aa 100644 --- a/tests/testthat/test_chent.R +++ b/tests/testthat/test_chent.R @@ -1,8 +1,3 @@ -# Check if we can use RDKit -skip_if_no_rdkit <- function() { - if (!chents:::rdkit_available) skip("RDKit is not available via reticulate") -} - test_that("We can initialise an object and add information", { oct <- chent$new("1-octanol", smiles = "CCCCCCCCO", rdkit = FALSE, pubchem = FALSE, chyaml = FALSE) expect_equal(oct$identifier, c(X1.octanol = "1-octanol")) # The name of the identifier is generated using make.names() @@ -13,6 +8,7 @@ test_that("We can initialise an object and add information", { expect_warning("Overwriting uninitialized InChIKey") expect_equal(oct$inchikey, structure("KBPLFHHGFOOTCA-UHFFFAOYSA-N", source = "pubchem")) expect_equal(oct$smiles[["PubChem"]], "CCCCCCCCO") + skip_if_no_rdkit() oct$get_rdkit() |> expect_message("Get chemical information from RDKit using user SMILES") |