4 files changed, 65 insertions, 35 deletions
diff --git a/tests/testthat/_snaps/chent.md b/tests/testthat/_snaps/chent.md
new file mode 100644
index 0000000..a512aec
--- /dev/null
+++ b/tests/testthat/_snaps/chent.md
@@ -0,0 +1,17 @@
+# We can initialise an object and add information
+
+    Code
+      print(oct)
+    Output
+      <chent>
+      Identifier $identifier 1-octanol 
+      InChI Key $inchikey KBPLFHHGFOOTCA-UHFFFAOYSA-N 
+      SMILES string $smiles:
+             user     PubChem 
+      "CCCCCCCCO" "CCCCCCCCO" 
+      Molecular weight $mw: 130.2 
+      PubChem synonyms (up to 10):
+       [1] "1-octanol"        "Octan-1-ol"       "N-octanol"        "111-87-5"        
+       [5] "Octyl alcohol"    "caprylic alcohol" "n-Octyl alcohol"  "Heptyl carbinol" 
+       [9] "1-Hydroxyoctane"  "Octilin"         
+
diff --git a/tests/testthat/setup.R b/tests/testthat/setup.R
new file mode 100644
index 0000000..4232120
--- /dev/null
+++ b/tests/testthat/setup.R
@@ -0,0 +1,8 @@
+# Check if we can use RDKit
+skip_if_no_rdkit <- function() {
+  if (!chents:::rdkit_available) skip("RDKit is not available via reticulate")
+}
+
+# Check availability of BCPC and PubChem
+bcpc_up <- webchem::ping_service("bcpc")
+pc_up <- webchem::ping_service("pc")
diff --git a/tests/testthat/test_chent.R b/tests/testthat/test_chent.R
index 4551cf7..a008599 100644
--- a/tests/testthat/test_chent.R
+++ b/tests/testthat/test_chent.R
@@ -1,24 +1,26 @@
-context("Generation of chent objects")
+test_that("We can initialise an object and add information", {
+  oct <- chent$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"))
 
-# Check if we can use RDKit
-skip_if_no_rdkit <- function() {
-  if (!chents:::rdkit_available) skip("RDKit is not available via reticulate")
-}
+  if (webchem::ping_service("pc")) {
+    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$smiles[["PubChem"]], "CCCCCCCCO")
+    expect_equal(round(oct$mw, 2), structure(130.23, source = "pubchem"))
+  }
 
-oct <- chent$new("1-octanol", smiles = "CCCCCCCCO", pubchem = FALSE, chyaml = FALSE)
-
-test_that("We can generate a chent object from SMILES using RDKit", {
   skip_if_no_rdkit()
-  expect_equivalent(round(oct$mw, 2), 130.23)
-  expect_equal(names(oct$identifier), "X1.octanol")
-  expect_equal(oct$smiles[["user"]], "CCCCCCCCO")
-})
+  oct$get_rdkit() |> 
+    expect_message("Get chemical information from RDKit using user SMILES")
+
+  # Check availability of BCPC and PubChem immediately before use
+  bcpc_up <- webchem::ping_service("bcpc")
+  pc_up <- webchem::ping_service("pc")
 
-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$inchikey, ik)
-  expect_equal(oct$smiles[["PubChem_Canonical"]], "CCCCCCCCO")
+  skip_if_not(pc_up)
+  expect_snapshot(print(oct))
 })
diff --git a/tests/testthat/test_pai.R b/tests/testthat/test_pai.R
index 518fc56..fbc9757 100644
--- a/tests/testthat/test_pai.R
+++ b/tests/testthat/test_pai.R
@@ -1,22 +1,25 @@
-# For manual use of this file
-require(chents)
-require(testthat)
+test_that("a pai object is correctly generated", {
 
-context("Generation of pai objects")
+  # Check availability of BCPC and PubChem immediately before use
+  bcpc_up <- webchem::ping_service("bcpc")
+  pc_up <- webchem::ping_service("pc")
 
-test_that("a pai object is correctly generated from an ambiguous name", {
-  skip_on_travis() # server certificate verification failed in curl_fetch_memory()
-  glyphosate <- pai$new("glyphosate", chyaml = FALSE)
-  expect_message(pai$new("benzalkonium chloride", chyaml = FALSE), "did not give results")
+  skip_if_not(bcpc_up & pc_up)
+
+  {glyphosate <- pai$new("glyphosate", rdkit = FALSE)} |>
+    expect_message("Querying BCPC for glyphosate") |>
+    expect_message("Querying PubChem for inchikey ")
+
+  # Check BCPC results
+  expect_equal(glyphosate$bcpc$cas, "1071-83-6")
+  expect_equal(glyphosate$bcpc$formula, "C3H8NO5P")
+  expect_equal(glyphosate$bcpc$iupac_name, "N-(phosphonomethyl)glycine")
 
-  expect_equivalent(glyphosate$bcpc$cas, "1071-83-6")
-  expect_equivalent(glyphosate$bcpc$formula, "C3H8NO5P")
-  expect_equivalent(glyphosate$bcpc$iupac_name, "N-(phosphonomethyl)glycine")
   expect_equal(names(glyphosate$identifier), "glyphosate")
+
+  # Check PubChem results
   ik = "XDDAORKBJWWYJS-UHFFFAOYSA-N"
-  attr(ik, "source") <- c("bcpc", "pubchem")
-  expect_equal(glyphosate$inchikey, ik)
-  expect_equivalent(round(glyphosate$mw, 2), 169.07)
-  smiles <- "C(C(=O)O)NCP(=O)(O)O"
-  expect_equal(glyphosate$smiles[["PubChem_Canonical"]], smiles)
+  expect_equal(glyphosate$inchikey, structure("XDDAORKBJWWYJS-UHFFFAOYSA-N", source = c("bcpc", "pubchem")))
+  expect_equal(round(glyphosate$mw, 2), structure(169.07, source = "pubchem"))
+  expect_equal(glyphosate$smiles[["PubChem"]], "C(C(=O)O)NCP(=O)(O)O")
 })