diff options
Diffstat (limited to 'tests/testthat/test_chent.R')
| -rw-r--r-- | tests/testthat/test_chent.R | 13 |
1 files changed, 9 insertions, 4 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") }) |