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_smiles2cas
from ..utils.mcp_app import ChemMCPManager, run_mcp_server
logger = logging.getLogger(__name__)
@ChemMCPManager.register_tool
class Smiles2Cas(BaseTool):
__version__ = "0.1.0"
name = "Smiles2Cas"
func_name = 'convert_smiles_to_cas'
description = "Convert SMILES to CAS number based on PubChem."
implementation_description = "Searches PubChem for the molecule and returns the CAS number."
categories = ["Molecule"]
tags = ["Name Conversion", "SMILES", "CAS", "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 = [('cas', 'str', 'CAS number of the molecule')]
examples = [
{'code_input': {'smiles': 'CCO'}, 'text_input': {'smiles': 'CCO'}, 'output': {'cas': '64-17-5'}},
]
oss_dependencies = [
("ChemCrow", "https://github.com/ur-whitelab/chemcrow-public", "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:
cas = pubchem_smiles2cas(smiles)
logger.debug("Looking up PubChem succeeded.")
except ChemMCPSearchFailError as e:
logger.debug("Looking up PubChem failed.")
raise e
return cas
if __name__ == "__main__":
run_mcp_server()
