From 3d76540f6664c8ab24ecc9c41b4f01e6429437c4 Mon Sep 17 00:00:00 2001 From: Sean Colby Date: Tue, 30 Jul 2024 14:12:52 -0700 Subject: [PATCH] Remove tinker from program selector --- isicle/md.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/isicle/md.py b/isicle/md.py index c4ae26e..e7634de 100644 --- a/isicle/md.py +++ b/isicle/md.py @@ -34,7 +34,7 @@ def _program_selector(program): """ - program_map = {"xtb": XTBWrapper, "rdkit": RDKitWrapper, "tinker": TINKERWrapper} + program_map = {"xtb": XTBWrapper, "rdkit": RDKitWrapper} if program.lower() in program_map.keys(): return program_map[program.lower()]()