Several changes heading for a release to the public

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

1 files changed, 21 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)
+})