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| author | Johannes Ranke <jranke@uni-bremen.de> | 2015-10-16 15:35:33 +0200 |
|---|---|---|
| committer | Johannes Ranke <jranke@uni-bremen.de> | 2015-10-16 15:35:33 +0200 |
| commit | 26748e386a386f8459edb4f061012f099d34de7d (patch) | |
| tree | 554f7fb173a8e86b49c8be8711d68ea3fbad4d30 /tests/testthat/test_chent.R | |
| parent | a892d1dc3c2a3724063f4d671f7f261ff5392884 (diff) | |
Some improvements, especially in loading chyaml
Diffstat (limited to 'tests/testthat/test_chent.R')
| -rw-r--r-- | tests/testthat/test_chent.R | 9 |
1 files changed, 3 insertions, 6 deletions
diff --git a/tests/testthat/test_chent.R b/tests/testthat/test_chent.R index da018c5..28d120e 100644 --- a/tests/testthat/test_chent.R +++ b/tests/testthat/test_chent.R @@ -1,11 +1,11 @@ context("Generation of chent objects") -oct <- chent$new("1-octanol", smiles = "CCCCCCCCO") +oct <- chent$new("1-octanol", smiles = "CCCCCCCCO", pubchem = FALSE, chyaml = FALSE) test_that("We can generate a chent object from SMILES using RDKit", { expect_equivalent(round(oct$mw, 2), 130.23) expect_equal(names(oct$identifier), "X1.octanol") - expect_equal(oct$smiles, "CCCCCCCCO") + expect_equal(oct$smiles[["user"]], "CCCCCCCCO") }) test_that("We can add information retrieved from PubChem via webchem", { @@ -14,8 +14,5 @@ test_that("We can add information retrieved from PubChem via webchem", { ik = "KBPLFHHGFOOTCA-UHFFFAOYSA-N" attr(ik, "source") <- "pubchem" expect_equal(oct$inchikey, ik) - smiles <- "CCCCCCCCO" - attr(smiles, "source") <- "pubchem" - attr(smiles, "type") <- "canonical" - expect_equal(oct$smiles, smiles) + expect_equal(oct$smiles[["PubChem_Canonical"]], "CCCCCCCCO") }) |