Several changes heading for a release to the public

- Add tests
- Add staticdocs
- Documentation improvements
- Several small code improvements

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)
+})