| name | molclaw-mol-charge-metrics |
| description | Compute Gasteiger partial charges and formal charge for a list of SMILES strings, returning the minimum, maximum, average, and range of the Gasteiger charges alongside the formal charge for each molecule. |
| license | MIT license |
| metadata | {"skill-author":"PJLab"} |
Molecular Charge-related Properties Calculation
The description of tool calculate_mol_charge.
Compute Gasteiger partial charges and formal charge 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
--min_gasteiger_charge (float): Minimum of Gasteiger charges
--max_gasteiger_charge (float): Maximum of Gasteiger charges
--avg_gasteiger_charge (float): Average of Gasteiger charges
--gasteiger_charge_range (float): Range of Gasteiger charges
--formal_charge (int): Formal charge
How to use tool calculate_mol_charge:
response = await client.session.call_tool(
"calculate_mol_charge",
arguments={
"smiles_list": smiles_list
}
)
result = client.parse_result(response)
metrics = result["metrics"]
