diff --git a/mess/structure.py b/mess/structure.py index f4028c6..5fd6a30 100644 --- a/mess/structure.py +++ b/mess/structure.py @@ -41,7 +41,19 @@ def _repr_html_(self): return v._repr_html_() -def molecule(name: str): +def molecule(name: str) -> Structure: + """Builds a few sample molecules + + Args: + name (str): either "h2" or "water". More to be added. + + Raises: + NotImplementedError: _description_ + + Returns: + Structure: the built molecule as a Structure object + """ + name = name.lower() if name == "h2":