1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
|
context("Generation of chent objects")
# Check if we can use RDKit
skip_if_no_rdkit <- function() {
if (!chents:::rdkit_available) skip("RDKit is not available via reticulate")
}
oct <- chent$new("1-octanol", smiles = "CCCCCCCCO", pubchem = FALSE, chyaml = FALSE)
test_that("We can generate a chent object from SMILES using RDKit", {
skip_if_no_rdkit()
expect_equivalent(round(oct$mw, 2), 130.23)
expect_equal(names(oct$identifier), "X1.octanol")
expect_equal(oct$smiles[["user"]], "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$inchikey, ik)
expect_equal(oct$smiles[["PubChem_Canonical"]], "CCCCCCCCO")
})
|
