diff isolib.R @ 6:f0fe957df1cc draft default tip

planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 148c6b04fff1cedd890d33e98d4fd787026a8628

--- a/isolib.R	Thu May 15 16:42:56 2025 +0000
+++ b/isolib.R	Thu Jun 12 09:17:20 2025 +0000
@@ -148,7 +148,7 @@
             # select all columns which describe the elemental composition
             # remove all 12C, 35Cl etc.
             # remove isotopes which don't occur
-            compositions <- as.data.frame(patterns[[i]][, -c(1, 2)]) |>
+            compositions <- as.data.frame(patterns[[i]][, -c(1, 2), drop = FALSE]) |>
                 dplyr::select(-tidyselect::any_of(monoisotopic$isotope)) |>
                 dplyr::select_if(~ !all(. == 0))
 
@@ -198,7 +198,11 @@
     if (append_isotopes) {
         result <- result |>
             dplyr::mutate(result,
-                full_formula = paste0(formula, " (", isotopes, ")")
+                full_formula = ifelse(
+                    is.na(isotopes) | isotopes == "",
+                    formula,
+                    paste0(formula, " (", isotopes, ")")
+                )
             ) |>
             dplyr::select(-all_of(c("formula", "isotopes"))) |>
             dplyr::rename(formula = full_formula) |>