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