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context("Generation of pai objects")
glyphosate <- pai$new("glyphosate")
test_that("We can generate a pai object from its ISO common name", {
expect_equivalent(glyphosate$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") <- "alanwood"
expect_equal(glyphosate$inchikey, ik)
})
test_that("RDKit information was added", {
expect_equivalent(glyphosate$rdkit$mw, 169.073)
})
test_that("PubChem information was added via webchem", {
expect_equivalent(round(glyphosate$mw, 2), 169.07)
smiles <- "C(C(=O)O)NCP(=O)(O)O"
attr(smiles, "source") <- "pubchem"
attr(smiles, "type") <- "canonical"
expect_equal(glyphosate$smiles, smiles)
})
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