import selfies as sf
from ..utils.base_tool import BaseTool
from ..utils.errors import ChemMCPToolProcessError
from ..utils.mcp_app import ChemMCPManager, run_mcp_server
@ChemMCPManager.register_tool
class Selfies2Smiles(BaseTool):
__version__ = "0.1.0"
name = "Selfies2Smiles"
func_name = 'convert_selfies_to_smiles'
description = "Convert SELFIES to SMILES string."
implementation_description = "Uses the SELFIES library to convert a SELFIES string back to its SMILES representation."
categories = ["Molecule"]
tags = ["SMILES", "SELFIES", "Name Conversion"]
required_envs = []
code_input_sig = [('selfies', 'str', 'N/A', 'SELFIES string of the molecule')]
text_input_sig = [('selfies', 'str', 'N/A', 'SELFIES string of the molecule')]
output_sig = [('smiles', 'str', 'SMILES string of the molecule')]
examples = [
{'code_input': {'selfies': '[C][C][O]'}, 'text_input': {'selfies': '[C][C][O]'}, 'output': {'smiles': 'CCO'}},
]
oss_dependencies = [
("selfies", "https://github.com/aspuru-guzik-group/selfies", "Apache License 2.0")
]
services_and_software = []
def _run_base(self, selfies: str) -> str:
try:
smiles = sf.decoder(selfies)
except KeyboardInterrupt:
raise
except:
raise ChemMCPToolProcessError("Cannot convert the SELFIES into SMILES, possibly because it is not a valid SELFIES string.")
return smiles
if __name__ == "__main__":
run_mcp_server()
