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| author | Johannes Ranke <jranke@uni-bremen.de> | 2021-11-19 00:18:22 +0100 |
|---|---|---|
| committer | Johannes Ranke <jranke@uni-bremen.de> | 2021-11-19 00:18:22 +0100 |
| commit | 0056584e5168df75bca159ddf3469aa07457b77d (patch) | |
| tree | 12fae625ede19eba2776a3c5e3d9b3d8f9fd41c5 /tests | |
| parent | d032fb8ba7b0827bb896b6d9a07d6449d88cf511 (diff) | |
Update tests and logs
Diffstat (limited to 'tests')
| -rw-r--r-- | tests/testthat/test_chent.R | 2 | ||||
| -rw-r--r-- | tests/testthat/test_pai.R | 8 |
2 files changed, 5 insertions, 5 deletions
diff --git a/tests/testthat/test_chent.R b/tests/testthat/test_chent.R index 094ff8b..4551cf7 100644 --- a/tests/testthat/test_chent.R +++ b/tests/testthat/test_chent.R @@ -2,7 +2,7 @@ context("Generation of chent objects") # Check if we can use RDKit skip_if_no_rdkit <- function() { - if (!chents:::rdkit_available()) skip("RDKit is not available via PythonInR") + if (!chents:::rdkit_available) skip("RDKit is not available via reticulate") } oct <- chent$new("1-octanol", smiles = "CCCCCCCCO", pubchem = FALSE, chyaml = FALSE) diff --git a/tests/testthat/test_pai.R b/tests/testthat/test_pai.R index 368876e..e22b6ae 100644 --- a/tests/testthat/test_pai.R +++ b/tests/testthat/test_pai.R @@ -8,12 +8,12 @@ test_that("a pai object is correctly generated from an ambiguous name", { glyphosate <- pai$new("glyphosate", chyaml = FALSE) expect_message(pai$new("benzalkonium chloride", chyaml = FALSE), "did not give results") - expect_equivalent(glyphosate$alanwood$cas, "1071-83-6") - expect_equivalent(glyphosate$alanwood$formula, "C3H8NO5P") - expect_equivalent(glyphosate$alanwood$iupac_name, "N-(phosphonomethyl)glycine") + expect_equivalent(glyphosate$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("alanwood", "pubchem") + 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" |