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author | Johannes Ranke <jranke@uni-bremen.de> | 2016-10-14 15:24:43 +0200 |
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committer | Johannes Ranke <jranke@uni-bremen.de> | 2016-10-14 15:24:43 +0200 |
commit | e85f61000c139492ec6497aa3c6206a66b54d783 (patch) | |
tree | 7b008b9c1e7a212f1b05502af00c5b75f7c1f013 /tests/testthat | |
parent | 6cfe5fbd827ca37f24134e8356e8144520ee1265 (diff) |
Better handling of ambiguous names and "source"s
Diffstat (limited to 'tests/testthat')
-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) }) |