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authorJohannes Ranke <jranke@uni-bremen.de>2015-10-16 15:35:33 +0200
committerJohannes Ranke <jranke@uni-bremen.de>2015-10-16 15:35:33 +0200
commit26748e386a386f8459edb4f061012f099d34de7d (patch)
tree554f7fb173a8e86b49c8be8711d68ea3fbad4d30 /tests/testthat
parenta892d1dc3c2a3724063f4d671f7f261ff5392884 (diff)
Some improvements, especially in loading chyaml
Diffstat (limited to 'tests/testthat')
-rw-r--r--tests/testthat/test_chent.R9
-rw-r--r--tests/testthat/test_pai.R6
2 files changed, 5 insertions, 10 deletions
diff --git a/tests/testthat/test_chent.R b/tests/testthat/test_chent.R
index da018c5..28d120e 100644
--- a/tests/testthat/test_chent.R
+++ b/tests/testthat/test_chent.R
@@ -1,11 +1,11 @@
context("Generation of chent objects")
-oct <- chent$new("1-octanol", smiles = "CCCCCCCCO")
+oct <- chent$new("1-octanol", smiles = "CCCCCCCCO", pubchem = FALSE, chyaml = FALSE)
test_that("We can generate a chent object from SMILES using RDKit", {
expect_equivalent(round(oct$mw, 2), 130.23)
expect_equal(names(oct$identifier), "X1.octanol")
- expect_equal(oct$smiles, "CCCCCCCCO")
+ expect_equal(oct$smiles[["user"]], "CCCCCCCCO")
})
test_that("We can add information retrieved from PubChem via webchem", {
@@ -14,8 +14,5 @@ test_that("We can add information retrieved from PubChem via webchem", {
ik = "KBPLFHHGFOOTCA-UHFFFAOYSA-N"
attr(ik, "source") <- "pubchem"
expect_equal(oct$inchikey, ik)
- smiles <- "CCCCCCCCO"
- attr(smiles, "source") <- "pubchem"
- attr(smiles, "type") <- "canonical"
- expect_equal(oct$smiles, smiles)
+ expect_equal(oct$smiles[["PubChem_Canonical"]], "CCCCCCCCO")
})
diff --git a/tests/testthat/test_pai.R b/tests/testthat/test_pai.R
index dd0b235..944ad04 100644
--- a/tests/testthat/test_pai.R
+++ b/tests/testthat/test_pai.R
@@ -1,6 +1,6 @@
context("Generation of pai objects")
-glyphosate <- pai$new("glyphosate")
+glyphosate <- pai$new("glyphosate", chyaml = FALSE)
test_that("We can generate a pai object from its ISO common name", {
expect_equivalent(glyphosate$alanwood$cas, "1071-83-6")
@@ -19,7 +19,5 @@ test_that("RDKit information was added", {
test_that("PubChem information was added via webchem", {
expect_equivalent(round(glyphosate$mw, 2), 169.07)
smiles <- "C(C(=O)O)NCP(=O)(O)O"
- attr(smiles, "source") <- "pubchem"
- attr(smiles, "type") <- "canonical"
- expect_equal(glyphosate$smiles, smiles)
+ expect_equal(glyphosate$smiles[["PubChem_Canonical"]], smiles)
})

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