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authorJohannes Ranke <jranke@uni-bremen.de>2015-09-28 21:34:23 +0200
committerJohannes Ranke <jranke@uni-bremen.de>2015-09-28 22:10:56 +0200
commitf908377f1de2e04ca3720d10084169c46a477ce2 (patch)
tree439bd00dec3a988f76ff74fd5ee652f55b17d061 /tests/testthat
parent1df33dbb3d310f94ccddbf57906e12bd6fa93c3f (diff)
Several changes heading for a release to the public
- Add tests - Add staticdocs - Documentation improvements - Several small code improvements
Diffstat (limited to 'tests/testthat')
-rw-r--r--tests/testthat/test_chent.R21
-rw-r--r--tests/testthat/test_pai.R25
2 files changed, 46 insertions, 0 deletions
diff --git a/tests/testthat/test_chent.R b/tests/testthat/test_chent.R
new file mode 100644
index 0000000..da018c5
--- /dev/null
+++ b/tests/testthat/test_chent.R
@@ -0,0 +1,21 @@
+context("Generation of chent objects")
+
+oct <- chent$new("1-octanol", smiles = "CCCCCCCCO")
+
+test_that("We can generate a chent object from SMILES using RDKit", {
+ expect_equivalent(round(oct$mw, 2), 130.23)
+ expect_equal(names(oct$identifier), "X1.octanol")
+ expect_equal(oct$smiles, "CCCCCCCCO")
+})
+
+test_that("We can add information retrieved from PubChem via webchem", {
+ oct$try_pubchem()
+ expect_equivalent(round(oct$mw, 2), 130.23)
+ 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)
+})
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)
+})

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