diff options
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 /R | |
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
Diffstat (limited to 'R')
-rw-r--r-- | R/chent.R | 4 |
1 files changed, 2 insertions, 2 deletions
@@ -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 }, |