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authorJohannes Ranke <jranke@uni-bremen.de>2019-02-19 16:02:19 +0100
committerJohannes Ranke <jranke@uni-bremen.de>2019-02-19 16:03:09 +0100
commit87f9c5315c751896c2eef1fdbe8f93c5b151577e (patch)
tree6730beddab25c4d19365fc96b77c6e2e619a3507 /R
parentb3d9bf2e5571cf506b924a6fc9cbcc366c82e340 (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
Diffstat (limited to 'R')
-rw-r--r--R/chent.R4
1 files changed, 2 insertions, 2 deletions
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
},

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