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Retrieve SMILES strings from PubChem database using compound names.
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Basierend auf der SOC-Berufsklassifikation
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| name | molclaw-compound-retrieve |
| description | Retrieve SMILES strings from PubChem database using compound names. |
| license | MIT license |
| metadata | {"skill-author":"PJLab"} |
Note:
molclaw-file-transfer before execution.molclaw-pdbfixer before execution.molclaw-scp-server to complete tool invocation.The description of tool retrieve_smiles_by_compoundname.
Retrieve SMILES strings from PubChem using compound names.
Args:
compound_names (List[str]): List of input compound names (e.g., ["aspirin", "caffeine"])
Return:
status (str): success/partial_success/error
msg (str): message
retrieve_smiles (List[dict]): List of dict, each containing the keys 'compound_name' and 'smiles'.
--compound_name (str): A compound name of compound_names
--smiles (str): The retrieved SMILES string, if it exists; otherwise, None.
How to use tool retrieve_smiles_by_compoundname :
response = await client.session.call_tool(
"retrieve_smiles_by_compoundname",
arguments={
"compound_names": compound_names
}
)
result = client.parse_result(response)
retrieve_smiles = result["retrieve_smiles"]