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| author | Johannes Ranke <jranke@uni-bremen.de> | 2019-02-19 16:02:19 +0100 |
|---|---|---|
| committer | Johannes Ranke <jranke@uni-bremen.de> | 2019-02-19 16:03:09 +0100 |
| commit | 87f9c5315c751896c2eef1fdbe8f93c5b151577e (patch) | |
| tree | 6730beddab25c4d19365fc96b77c6e2e619a3507 /tests | |
| parent | b3d9bf2e5571cf506b924a6fc9cbcc366c82e340 (diff) | |
Start using travis and update a test
It seems the canonical SMILES for glyphosate on PubChem has dropped the
designation of the two charges
Diffstat (limited to 'tests')
| -rw-r--r-- | tests/testthat/test_pai.R | 2 |
1 files changed, 1 insertions, 1 deletions
diff --git a/tests/testthat/test_pai.R b/tests/testthat/test_pai.R index a0b7704..de1f235 100644 --- a/tests/testthat/test_pai.R +++ b/tests/testthat/test_pai.R @@ -16,6 +16,6 @@ test_that("a pai object is correctly generated from an ambiguous name, with warn attr(ik, "source") <- c("alanwood", "pubchem") expect_equal(glyphosate$inchikey, ik) expect_equivalent(round(glyphosate$mw, 2), 169.07) - smiles <- "C(C(=O)O)[NH2+]CP(=O)(O)[O-]" + smiles <- "C(C(=O)O)NCP(=O)(O)O" expect_equal(glyphosate$smiles[["PubChem_Canonical"]], smiles) }) |