| name | molclaw-mol-topology-metrics |
| description | Compute a comprehensive set of topological descriptors for a list of SMILES strings, returning the Topological Polar Surface Area (TPSA), a series of valence and non-valence molecular connectivity indices (Chi0–Chi4), the Hall–Kier alpha value, and Kappa shape indices (Kappa1–Kappa3) for each input molecule. |
| license | MIT license |
| metadata | {"skill-author":"PJLab"} |
Molecular Topology Properties Calculation
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"]
