From e265c7ffb2bee65dac33ce47553e753a24131873 Mon Sep 17 00:00:00 2001 From: Hao-Wei Pang Date: Thu, 12 Oct 2023 10:27:02 -0400 Subject: [PATCH] Should be adjlist, not smiles --- src/Parse.jl | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/Parse.jl b/src/Parse.jl index 366fa8dc..b23fee1a 100644 --- a/src/Parse.jl +++ b/src/Parse.jl @@ -301,7 +301,7 @@ function readinputyml(fname::String) try d["atomnums"],d["bondnum"],d["molecularweight"] = getatomdictadjlist(d["adjlist"]) catch - @warn("failed to generate molecular information from smiles for species $spcname") + @warn("failed to generate molecular information from adjlist for species $spcname") end elseif "smiles" in keys(d) try