| name | molclaw-mol-basic-metrics |
| description | Compute a set of basic molecular properties for a given list of SMILES strings, returning the molecular formula, exact and average molecular weights, counts of heavy and total atoms, number of bonds, valence electrons, and formal charge for each input molecule. |
| license | MIT license |
| metadata | {"skill-author":"PJLab"} |
Molecular Basic Properties Calculation
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"]
⚠ MW/Formula Consistency Check (L3 Principle 9)
After computing basic properties, verify that the molecular weight (MW) is consistent with the molecular formula. For example, C₁₄H₁₄O₃ cannot yield MW = 244.29 (it should be ~230.26). If MW and formula disagree, the SMILES was likely parsed incorrectly — flag the molecule, re-validate the SMILES, and recompute. Do NOT silently accept inconsistent values.
