diff options
Diffstat (limited to 'tests/testthat/test_chent.R')
| -rw-r--r-- | tests/testthat/test_chent.R | 4 |
1 files changed, 2 insertions, 2 deletions
diff --git a/tests/testthat/test_chent.R b/tests/testthat/test_chent.R index 1fa0852..094ff8b 100644 --- a/tests/testthat/test_chent.R +++ b/tests/testthat/test_chent.R @@ -9,14 +9,14 @@ oct <- chent$new("1-octanol", smiles = "CCCCCCCCO", pubchem = FALSE, chyaml = FA test_that("We can generate a chent object from SMILES using RDKit", { skip_if_no_rdkit() - expect_equivalent(round(oct$mw, 2), 130.23) + expect_equivalent(round(oct$mw, 2), 130.23) expect_equal(names(oct$identifier), "X1.octanol") expect_equal(oct$smiles[["user"]], "CCCCCCCCO") }) test_that("We can add information retrieved from PubChem via webchem", { oct$try_pubchem() - expect_equivalent(round(oct$mw, 2), 130.23) + expect_equivalent(round(oct$mw, 2), 130.23) ik = "KBPLFHHGFOOTCA-UHFFFAOYSA-N" attr(ik, "source") <- "pubchem" expect_equal(oct$inchikey, ik) |