diff options
Diffstat (limited to 'tests/testthat/test_pai.R')
| -rw-r--r-- | tests/testthat/test_pai.R | 22 |
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) }) |