From 5c438d61ef4dc365a5263df3b4e9ebcb24fb9d39 Mon Sep 17 00:00:00 2001
From: Eric Scott <scottericr@gmail.com>
Date: Thu, 26 Oct 2023 13:53:05 -0400
Subject: [PATCH] add reminder to check for valid SDFs

---
 R/calc_vol.R | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

diff --git a/R/calc_vol.R b/R/calc_vol.R
index b9ad4f0..e8dea07 100644
--- 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