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# For manual use of this file
require(chents)
require(testthat)
context("Generation of pai objects")
test_that("a pai object is correctly generated", {
skip_on_travis() # server certificate verification failed in curl_fetch_memory()
glyphosate <- pai$new("glyphosate")
# This did not give results at BCPC in previous times, so it was used to test
# the corresponding warning.
#bc <- pai$new("benzalkonium chloride")
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"]], smiles)
})
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