Better handling of ambiguous names and "source"s

1 files changed, 10 insertions, 12 deletions

diff --git a/tests/testthat/test_pai.R b/tests/testthat/test_pai.R
index 1718a9a..a0b7704 100644
--- a/tests/testthat/test_pai.R
+++ b/tests/testthat/test_pai.R
@@ -1,23 +1,21 @@
+# For manual use of this file
+require(chents)
+require(testthat)
+
 context("Generation of pai objects")
 
-glyphosate <- pai$new("glyphosate", chyaml = FALSE)
- 
-test_that("a pai object is generated from its ISO common name", {
+test_that("a pai object is correctly generated from an ambiguous name, with warning", {
+  expect_warning(glyphosate <- pai$new("glyphosate", chyaml = FALSE))
+  expect_warning(pai$new("benzalkonium chloride", chyaml = FALSE))
+
   expect_equivalent(glyphosate$alanwood$cas, "1071-83-6")
   expect_equivalent(glyphosate$alanwood$formula, "C3H8NO5P")
   expect_equivalent(glyphosate$alanwood$iupac_name, "N-(phosphonomethyl)glycine")
   expect_equal(names(glyphosate$identifier), "glyphosate")
   ik = "XDDAORKBJWWYJS-UHFFFAOYSA-N"
-  attr(ik, "source") <- "alanwood"
+  attr(ik, "source") <- c("alanwood", "pubchem")
   expect_equal(glyphosate$inchikey, ik)
-})
-
-test_that("a pai object is generated from an ambiguous name", {
-  deltamethrin <- pai$new("deltamethrin", chyaml = FALSE)
-})
-
-test_that("PubChem information was added via webchem", {
   expect_equivalent(round(glyphosate$mw, 2), 169.07) 
-  smiles <- "C(C(=O)O)NCP(=O)(O)O"
+  smiles <- "C(C(=O)O)[NH2+]CP(=O)(O)[O-]"
   expect_equal(glyphosate$smiles[["PubChem_Canonical"]], smiles)
 })