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()]()