diff options
Diffstat (limited to 'tests/testthat/test_pai.R')
-rw-r--r-- | tests/testthat/test_pai.R | 25 |
1 files changed, 25 insertions, 0 deletions
diff --git a/tests/testthat/test_pai.R b/tests/testthat/test_pai.R new file mode 100644 index 0000000..dd0b235 --- /dev/null +++ b/tests/testthat/test_pai.R @@ -0,0 +1,25 @@ +context("Generation of pai objects") + +glyphosate <- pai$new("glyphosate") + +test_that("We can generate a pai object from its ISO common name", { + expect_equivalent(glyphosate$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" + expect_equal(glyphosate$inchikey, ik) +}) + +test_that("RDKit information was added", { + expect_equivalent(glyphosate$rdkit$mw, 169.073) +}) + +test_that("PubChem information was added via webchem", { + expect_equivalent(round(glyphosate$mw, 2), 169.07) + smiles <- "C(C(=O)O)NCP(=O)(O)O" + attr(smiles, "source") <- "pubchem" + attr(smiles, "type") <- "canonical" + expect_equal(glyphosate$smiles, smiles) +}) |