Molclaw Mol Topology Metrics

Molecular Topology 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_topology.

Compute a set of topological descriptors 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 several feature keys.
        --smiles (str): A SMILES string of smiles_list
        --tpsa (float): Topological polar surface area
        --chi0v (float): Non-valence molecular connectivity index
        --chi1v (float): Non-valence molecular connectivity index
        --chi2v (float): Non-valence molecular connectivity index
        --chi3v (float): Non-valence molecular connectivity index
        --chi4v (float): Non-valence molecular connectivity index
        --chi0n (float): Non-valence molecular connectivity index
        --chi1n (float): Non-valence molecular connectivity index
        --chi2n (float): Non-valence molecular connectivity index
        --chi3n (float): Non-valence molecular connectivity index
        --chi4n (float): Non-valence molecular connectivity index
        --hall_kier_alpha (float): Hall–Kier alpha value
        --kappa1 (float): Kappa shape index
        --kappa2 (float): Kappa shape index
        --kappa3 (float): Kappa shape index

How to use tool calculate_mol_topology:

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