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Diffstat (limited to 'tests/testthat/test_chent.R')
-rw-r--r-- | tests/testthat/test_chent.R | 21 |
1 files changed, 21 insertions, 0 deletions
diff --git a/tests/testthat/test_chent.R b/tests/testthat/test_chent.R new file mode 100644 index 0000000..da018c5 --- /dev/null +++ b/tests/testthat/test_chent.R @@ -0,0 +1,21 @@ +context("Generation of chent objects") + +oct <- chent$new("1-octanol", smiles = "CCCCCCCCO") + +test_that("We can generate a chent object from SMILES using RDKit", { + expect_equivalent(round(oct$mw, 2), 130.23) + expect_equal(names(oct$identifier), "X1.octanol") + expect_equal(oct$smiles, "CCCCCCCCO") +}) + +test_that("We can add information retrieved from PubChem via webchem", { + oct$try_pubchem() + expect_equivalent(round(oct$mw, 2), 130.23) + ik = "KBPLFHHGFOOTCA-UHFFFAOYSA-N" + attr(ik, "source") <- "pubchem" + expect_equal(oct$inchikey, ik) + smiles <- "CCCCCCCCO" + attr(smiles, "source") <- "pubchem" + attr(smiles, "type") <- "canonical" + expect_equal(oct$smiles, smiles) +}) |