add reminder to check for valid SDFs

Meredith-Lab · Oct 26, 2023 · 5c438d6 · 5c438d6
1 parent 47d3914
commit 5c438d6
Showing 1 changed file with 2 additions and 1 deletion.
diff --git a/R/calc_vol.R b/R/calc_vol.R
@@ -72,7 +72,8 @@ calc_vol <-
     if(from == "smiles") {
       compound_sdf_list <- lapply(input, ChemmineR::smiles2sdf)
     }
-
+    #TODO use ChemmineR::validSDF() to check for any invalid inputs
+    # Warn and return NA for any that aren't valid??
     fx_groups_df_list <-
       lapply(compound_sdf_list, get_fx_groups)
     names(fx_groups_df_list) <- input