1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
|
# 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", {
skip_on_travis() # server certificate verification failed in curl_fetch_memory()
glyphosate <- pai$new("glyphosate", chyaml = FALSE)
expect_message(pai$new("benzalkonium chloride", chyaml = FALSE), "did not give results")
expect_equivalent(glyphosate$bcpc$cas, "1071-83-6")
expect_equivalent(glyphosate$bcpc$formula, "C3H8NO5P")
expect_equivalent(glyphosate$bcpc$iupac_name, "N-(phosphonomethyl)glycine")
expect_equal(names(glyphosate$identifier), "glyphosate")
ik = "XDDAORKBJWWYJS-UHFFFAOYSA-N"
attr(ik, "source") <- c("bcpc", "pubchem")
expect_equal(glyphosate$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)
})
|
