import logging
from ..utils.base_tool import BaseTool
from ..utils.errors import ChemMCPInputError, ChemMCPSearchFailError
from ..tool_utils.smiles import is_smiles
from ..tool_utils.names import pubchem_smiles2iupac
from ..utils.mcp_app import ChemMCPManager, run_mcp_server
logger = logging.getLogger(__name__)
@ChemMCPManager.register_tool
class Smiles2Iupac(BaseTool):
__version__ = "0.1.0"
name = "Smiles2Iupac"
func_name = 'convert_smiles_to_iupac'
description = "Convert SMILES to IUPAC name."
implementation_description = "Uses PubChem's API to convert a SMILES string to its corresponding IUPAC name. The conversion is performed by searching PubChem's database for the molecule and retrieving its IUPAC name."
categories = ["Molecule"]
tags = ["Name Conversion", "SMILES", "IUPAC", "PubChem", "APIs"]
required_envs = []
code_input_sig = [('smiles', 'str', 'N/A', 'SMILES string of the molecule')]
text_input_sig = [('smiles', 'str', 'N/A', 'SMILES string of the molecule')]
output_sig = [('iupac', 'str', 'IUPAC name of the molecule')]
examples = [
{'code_input': {'smiles': 'CCO'}, 'text_input': {'smiles': 'CCO'}, 'output': {'iupac': 'ethanol'}},
]
oss_dependencies = [
("PubChemPy", "https://github.com/mcs07/PubChemPy", "MIT")
]
services_and_software = [("PubChem", "https://pubchem.ncbi.nlm.nih.gov/")]
def _run_base(self, smiles: str) -> str:
if not is_smiles(smiles):
raise ChemMCPInputError("The input is not a valid SMILES string.")
try:
name = pubchem_smiles2iupac(smiles)
logger.debug("Looking up PubChem succeeded.")
except KeyboardInterrupt:
raise
except ChemMCPSearchFailError as e:
logger.debug("Looking up PubChem failed.")
raise e
# If PubChem fails, try STOUT
# TODO: The STOUT package is not available anymore. Should be fixed later.
return name
if __name__ == "__main__":
run_mcp_server()
