diff options
Diffstat (limited to 'tests/testthat')
| -rw-r--r-- | tests/testthat/test_chent.R | 9 | ||||
| -rw-r--r-- | tests/testthat/test_pai.R | 6 |
2 files changed, 5 insertions, 10 deletions
diff --git a/tests/testthat/test_chent.R b/tests/testthat/test_chent.R index da018c5..28d120e 100644 --- a/tests/testthat/test_chent.R +++ b/tests/testthat/test_chent.R @@ -1,11 +1,11 @@ context("Generation of chent objects") -oct <- chent$new("1-octanol", smiles = "CCCCCCCCO") +oct <- chent$new("1-octanol", smiles = "CCCCCCCCO", pubchem = FALSE, chyaml = FALSE) 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$smiles, "CCCCCCCCO") + expect_equal(oct$smiles[["user"]], "CCCCCCCCO") }) test_that("We can add information retrieved from PubChem via webchem", { @@ -14,8 +14,5 @@ test_that("We can add information retrieved from PubChem via webchem", { ik = "KBPLFHHGFOOTCA-UHFFFAOYSA-N" attr(ik, "source") <- "pubchem" expect_equal(oct$inchikey, ik) - smiles <- "CCCCCCCCO" - attr(smiles, "source") <- "pubchem" - attr(smiles, "type") <- "canonical" - expect_equal(oct$smiles, smiles) + expect_equal(oct$smiles[["PubChem_Canonical"]], "CCCCCCCCO") }) diff --git a/tests/testthat/test_pai.R b/tests/testthat/test_pai.R index dd0b235..944ad04 100644 --- a/tests/testthat/test_pai.R +++ b/tests/testthat/test_pai.R @@ -1,6 +1,6 @@ context("Generation of pai objects") -glyphosate <- pai$new("glyphosate") +glyphosate <- pai$new("glyphosate", chyaml = FALSE) test_that("We can generate a pai object from its ISO common name", { expect_equivalent(glyphosate$alanwood$cas, "1071-83-6") @@ -19,7 +19,5 @@ test_that("RDKit information was added", { test_that("PubChem information was added via webchem", { expect_equivalent(round(glyphosate$mw, 2), 169.07) smiles <- "C(C(=O)O)NCP(=O)(O)O" - attr(smiles, "source") <- "pubchem" - attr(smiles, "type") <- "canonical" - expect_equal(glyphosate$smiles, smiles) + expect_equal(glyphosate$smiles[["PubChem_Canonical"]], smiles) }) |