Improve test coverage and use testthat 3rd editionHEADmain

1 files changed, 11 insertions, 19 deletions

diff --git a/tests/testthat/test_chent.R b/tests/testthat/test_chent.R
index 4546423..1f4a186 100644
--- a/tests/testthat/test_chent.R
+++ b/tests/testthat/test_chent.R
@@ -1,29 +1,21 @@
-context("Generation of chent objects")
-
 # Check if we can use RDKit
 skip_if_no_rdkit <- function() {
   if (!chents:::rdkit_available) skip("RDKit is not available via reticulate")
 }
 
-oct <- chent$new("1-octanol", smiles = "CCCCCCCCO", rdkit = FALSE, pubchem = FALSE, chyaml = FALSE)
-
-test_that("We can initialise an object only with identifier and SMILES code", {
+test_that("We can initialise an object and add information", {
+  oct <- chent$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$smiles, c(user = "CCCCCCCCO"))
-})
-
-test_that("We can generate a chent object from SMILES using RDKit", {
-  skip_if_no_rdkit()
-  oct$get_rdkit()
-  expect_equivalent(round(oct$mw, 2), 130.23)
-})
-
-test_that("We can add information retrieved from PubChem via webchem", {
-  expect_warning(oct$try_pubchem(), "Overwriting uninitialized InChIKey")
-  expect_equivalent(round(oct$mw, 2), 130.23)
-  ik = "KBPLFHHGFOOTCA-UHFFFAOYSA-N"
-  attr(ik, "source") <- "pubchem"
-  expect_equal(oct$inchikey, ik)
+  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$smiles[["PubChem"]], "CCCCCCCCO")
+  skip_if_no_rdkit()
+  oct$get_rdkit() |> 
+    expect_message("Get chemical information from RDKit using user SMILES")
+  expect_equal(round(oct$mw, 2), structure(130.23, source = "pubchem"))
+  expect_snapshot(print(oct))
 })