import logging
from ..utils.base_tool import BaseTool
from ..utils.errors import ChemMCPSearchFailError
from ..tool_utils.names import pubchem_name2smiles
from ..utils.mcp_app import ChemMCPManager, run_mcp_server
logger = logging.getLogger(__name__)
@ChemMCPManager.register_tool
class Name2Smiles(BaseTool):
__version__ = "0.1.0"
name = "Name2Smiles"
func_name = 'convert_chemical_name_to_smiles'
description = "Convert chemical name to SMILES string."
implementation_description = "Uses PubChem's API to convert a chemical name to its corresponding SMILES representation. The conversion is performed by searching PubChem's database for the molecule and retrieving its SMILES string."
categories = ["Molecule"]
tags = ["Name Conversion", "SMILES", "Molecular Names", "PubChem", "APIs"]
required_envs = []
code_input_sig = [('name', 'str', 'N/A', 'Chemical name of the molecule')]
text_input_sig = [('name', 'str', 'N/A', 'Chemical name of the molecule')]
output_sig = [('smiles', 'str', 'SMILES string of the molecule')]
examples = [
{'code_input': {'name': 'aspirin'}, 'text_input': {'name': 'aspirin'}, 'output': {'smiles': 'CC(=O)OC1=CC=CC=C1C(=O)O'}},
]
oss_dependencies = [
("PubChemPy", "https://github.com/mcs07/PubChemPy", "MIT")
]
services_and_software = []
def _run_base(self, name: str) -> str:
try:
smi = pubchem_name2smiles(name)
logger.debug("Looking up PubChem succeeded.")
except ChemMCPSearchFailError as e:
logger.debug("Looking up PubChem failed.")
raise e
return smi
if __name__ == "__main__":
run_mcp_server()
