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| author | Johannes Ranke <jranke@uni-bremen.de> | 2019-02-19 16:02:19 +0100 |
|---|---|---|
| committer | Johannes Ranke <jranke@uni-bremen.de> | 2019-02-19 16:03:09 +0100 |
| commit | 87f9c5315c751896c2eef1fdbe8f93c5b151577e (patch) | |
| tree | 6730beddab25c4d19365fc96b77c6e2e619a3507 | |
| parent | b3d9bf2e5571cf506b924a6fc9cbcc366c82e340 (diff) | |
Start using travis and update a test
It seems the canonical SMILES for glyphosate on PubChem has dropped the
designation of the two charges
| -rw-r--r-- | .Rbuildignore | 2 | ||||
| -rw-r--r-- | .travis.yml | 5 | ||||
| -rw-r--r-- | ChangeLog | 6 | ||||
| -rw-r--r-- | DESCRIPTION | 11 | ||||
| -rw-r--r-- | R/chent.R | 4 | ||||
| -rw-r--r-- | tests/testthat/test_pai.R | 2 |
6 files changed, 22 insertions, 8 deletions
diff --git a/.Rbuildignore b/.Rbuildignore index d201d22..e972bda 100644 --- a/.Rbuildignore +++ b/.Rbuildignore @@ -3,3 +3,5 @@ ^README.html$ ^test.log$ ^docs$ +^_pkgdown\.yml$ +^\.travis\.yml$ diff --git a/.travis.yml b/.travis.yml new file mode 100644 index 0000000..862f118 --- /dev/null +++ b/.travis.yml @@ -0,0 +1,5 @@ +language: r +cache: packages +r: + - release + - devel @@ -1,3 +1,9 @@ +commit b3d9bf2e5571cf506b924a6fc9cbcc366c82e340 +Author: Johannes Ranke <jranke@uni-bremen.de> +Date: 2018-09-27 18:57:55 +0200 + + Soil names for soil sorption tables + commit d665fd715ac798ac54975648543e804732df45c8 Author: Johannes Ranke <jranke@uni-bremen.de> Date: 2018-06-29 14:37:30 +0200 diff --git a/DESCRIPTION b/DESCRIPTION index dd501d4..2722c19 100644 --- a/DESCRIPTION +++ b/DESCRIPTION @@ -2,8 +2,8 @@ Package: chents Type: Package Title: Chemical Entities as R Objects Version: 0.2-6 -Date: 2018-09-26 -Authors@R: c(person("Johannes", "Ranke", role = c("aut", "cre", "cph"), +Date: 2019-02-19 +Authors@R: c(person("Johannes", "Ranke", role = c("aut", "cre", "cph"), email = "jranke@uni-bremen.de")) Description: Utilities for dealing with chemical entities and associated data as R objects. If Python and RDKit (> 2015.03) are installed and @@ -14,17 +14,18 @@ Description: Utilities for dealing with chemical entities and associated Imports: webchem, R6, - yaml + yaml, + grImport Suggests: knitr, testthat, PythonInR, - grImport, grConvert +Remotes: sjp/grConvert License: GPL LazyLoad: yes LazyData: yes Encoding: UTF-8 VignetteBuilder: knitr URL: http://cgit.jrwb.de/chents -RoxygenNote: 6.0.1 +RoxygenNote: 6.1.1 @@ -270,13 +270,13 @@ chent <- R6Class("chent", attr(self$PUF, "remark") <- remark }, TPs = list(), - add_TP = function(x, smiles = NULL) { + add_TP = function(x, smiles = NULL, pubchem = FALSE) { if (inherits(x, "chent")) { id <- names(x$identifier) chent <- x } else { id <- make.names(x) - chent <- chent$new(x, smiles) + chent <- chent$new(x, smiles, pubchem = pubchem) } self$TPs[[id]] <- chent }, diff --git a/tests/testthat/test_pai.R b/tests/testthat/test_pai.R index a0b7704..de1f235 100644 --- a/tests/testthat/test_pai.R +++ b/tests/testthat/test_pai.R @@ -16,6 +16,6 @@ test_that("a pai object is correctly generated from an ambiguous name, with warn attr(ik, "source") <- c("alanwood", "pubchem") expect_equal(glyphosate$inchikey, ik) expect_equivalent(round(glyphosate$mw, 2), 169.07) - smiles <- "C(C(=O)O)[NH2+]CP(=O)(O)[O-]" + smiles <- "C(C(=O)O)NCP(=O)(O)O" expect_equal(glyphosate$smiles[["PubChem_Canonical"]], smiles) }) |