1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
|
# For manual use of this file
require(chents)
require(testthat)
context("Generation of pai objects")
test_that("a pai object is correctly generated from an ambiguous name, with warning", {
expect_warning(glyphosate <- pai$new("glyphosate", chyaml = FALSE))
expect_warning(pai$new("benzalkonium chloride", chyaml = FALSE))
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$identifier), "glyphosate")
ik = "XDDAORKBJWWYJS-UHFFFAOYSA-N"
attr(ik, "source") <- c("alanwood", "pubchem")
expect_equal(glyphosate$inchikey, ik)
expect_equivalent(round(glyphosate$mw, 2), 169.07)
smiles <- "C(C(=O)O)NCP(=O)(O)O"
expect_equal(glyphosate$smiles[["PubChem_Canonical"]], smiles)
})
|
