diff options
Diffstat (limited to 'tests/testthat/test_chent.R')
| -rw-r--r-- | tests/testthat/test_chent.R | 27 |
1 files changed, 16 insertions, 11 deletions
diff --git a/tests/testthat/test_chent.R b/tests/testthat/test_chent.R index 1f4a186..a008599 100644 --- a/tests/testthat/test_chent.R +++ b/tests/testthat/test_chent.R @@ -1,21 +1,26 @@ -# 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() 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")) + + # Check availability of BCPC and PubChem immediately before use + bcpc_up <- webchem::ping_service("bcpc") + pc_up <- webchem::ping_service("pc") + + skip_if_not(pc_up) expect_snapshot(print(oct)) }) |