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test_that("a pai object is correctly generated", {
{glyphosate <- pai$new("glyphosate", rdkit = FALSE)} |>
expect_message("Querying BCPC for glyphosate") |>
expect_message("Querying PubChem for inchikey ")
# Check BCPC results
expect_equal(glyphosate$bcpc$cas, "1071-83-6")
expect_equal(glyphosate$bcpc$formula, "C3H8NO5P")
expect_equal(glyphosate$bcpc$iupac_name, "N-(phosphonomethyl)glycine")
expect_equal(names(glyphosate$identifier), "glyphosate")
# Check PubChem results
ik = "XDDAORKBJWWYJS-UHFFFAOYSA-N"
expect_equal(glyphosate$inchikey, structure("XDDAORKBJWWYJS-UHFFFAOYSA-N", source = c("bcpc", "pubchem")))
expect_equal(round(glyphosate$mw, 2), structure(169.07, source = "pubchem"))
expect_equal(glyphosate$smiles[["PubChem"]], "C(C(=O)O)NCP(=O)(O)O")
})
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