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authorJohannes Ranke <jranke@uni-bremen.de>2019-02-19 16:02:19 +0100
committerJohannes Ranke <jranke@uni-bremen.de>2019-02-19 16:03:09 +0100
commit87f9c5315c751896c2eef1fdbe8f93c5b151577e (patch)
tree6730beddab25c4d19365fc96b77c6e2e619a3507 /tests/testthat
parentb3d9bf2e5571cf506b924a6fc9cbcc366c82e340 (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/testthat')
-rw-r--r--tests/testthat/test_pai.R2
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)
})

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