molclaw-mol-basic-metrics

Molecular Basic Properties Calculation

Note:

• Local files are not directly accessible by the server. Please upload them to the server using molclaw-file-transfer before execution.
• For PDB file inputs, it is recommended to preprocess them using molclaw-pdbfixer before execution.
• Please refer to skill molclaw-scp-server to complete tool invocation.

The description of tool calculate_mol_basic_info.

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:

response = await client.session.call_tool(
    "calculate_mol_basic_info",			
    arguments={
        "smiles_list": smiles_list
    }
)
result = client.parse_result(response)
metrics = result["metrics"]