From 87f9c5315c751896c2eef1fdbe8f93c5b151577e Mon Sep 17 00:00:00 2001
From: Johannes Ranke <jranke@uni-bremen.de>
Date: Tue, 19 Feb 2019 16:02:19 +0100
Subject: Start using travis and update a test

It seems the canonical SMILES for glyphosate on PubChem has dropped the
designation of the two charges
---
 .Rbuildignore             |  2 ++
 .travis.yml               |  5 +++++
 ChangeLog                 |  6 ++++++
 DESCRIPTION               | 11 ++++++-----
 R/chent.R                 |  4 ++--
 tests/testthat/test_pai.R |  2 +-
 6 files changed, 22 insertions(+), 8 deletions(-)
 create mode 100644 .travis.yml

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
diff --git a/ChangeLog b/ChangeLog
index d397694..65505cd 100644
--- a/ChangeLog
+++ b/ChangeLog
@@ -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
diff --git a/R/chent.R b/R/chent.R
index abe96a2..941b430 100644
--- a/R/chent.R
+++ b/R/chent.R
@@ -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)
 })
-- 
cgit v1.2.1