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authorJohannes Ranke <johannes.ranke@jrwb.de>2026-03-13 13:19:36 +0100
committerJohannes Ranke <johannes.ranke@jrwb.de>2026-03-13 13:19:36 +0100
commita5e851a5d81194bef25c3f3a32e355e5795cdde1 (patch)
treef5a1441b7663239d56f55129907f97eb9f35c349 /R
parent3612fcc80c900d95a539a7fa228eecd4429e7c72 (diff)
Small improvements, see NEWS.md
In the README, improve the scaling of the graphs
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 5302ef9..c118558 100644
--- a/R/chent.R
+++ b/R/chent.R
@@ -235,7 +235,7 @@ chent <- R6Class("chent",
smiles_preferred, " SMILES\n",
self$smiles[smiles_preferred])
self$rdkit <- list()
- self$mol <- rdkit_module$Chem$MolFromSmiles(self$smiles[1])
+ self$mol <- rdkit_module$Chem$MolFromSmiles(self$smiles[smiles_preferred])
self$rdkit$mw <- rdkit_module$Chem$Descriptors$MolWt(self$mol)
if (!is.null(self$mw) && !is.na(self$mw)) {
if (round(self$rdkit$mw, 1) != round(self$mw, 1)) {
@@ -643,7 +643,7 @@ draw_svg.chent = function(x, width = 300, height = 150,
#' }
plot.chent = function(x, ...) {
if (is.null(x$Picture)) stop("No Picture object in chent, was RDKit available during creation?")
- grid.picture(x$Picture)
+ grid.picture(x$Picture, ...)
}
#' @title An R6 class for pesticidal active ingredients and associated data

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