molclaw-mol-basic-metrics

# Molecular Basic Properties Calculation ## Invocation Use the exact tool name and parameter schema exposed by the current harness. Tool names in SDK examples below are raw MCP names, not model-facing aliases. Local files must be uploaded with `molclaw-file-transfer` before a server tool can use them. Repair PDB inputs first when the workflow requires it. The description of tool *calculate_mol_basic_info*. ```tex Compute a set of basic molecular properties for each SMILES. Args: smiles_list (List[str]): List of input SMILES strings, (e.g., ["N[C@@H](Cc1ccc(O)cc1)C(=O)O", "CC(C)C1=CC=CC=C1"]) Return: status (str): success/error msg (str): message metrics (List[dict]): List of dict, each containing feature keys. --smiles (str): A SMILES string of smiles_list --molecular_formula (str): Molecular formula, e.g. "C9H11NO3" --exact_molecular_weight (float): Exact molecular weight --molecular_weight (float): Average molecular weight --num_heavy_atoms (int): Number of heavy atoms --num_atoms (int): Number of total atoms --num_bonds (int): Number of bonds --num_valence_electrons (int): Number of valence electrons --formal_charge (int): Number of formal charge ``` How to use tool *calculate_mol_basic_info*: ```python response = await client.session.call_tool( "calculate_mol_basic_info", arguments={ "smiles_list": smiles_list } ) result = client.parse_result(response) metrics = result["metrics"] ```