| 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
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"]
