import selfies as sf
from ..utils.base_tool import BaseTool
from ..utils.errors import ChemMCPInputError, ChemMCPToolProcessError
from ..tool_utils.smiles import is_smiles
from ..utils.mcp_app import ChemMCPManager, run_mcp_server
@ChemMCPManager.register_tool
class Smiles2Selfies(BaseTool):
__version__ = "0.1.0"
name = "Smiles2Selfies"
func_name = 'convert_smiles_to_selfies'
description = "Convert SMILES to SELFIES string."
implementation_description = "Uses the SELFIES library to convert a SMILES string to its SELFIES representation."
categories = ["Molecule"]
tags = ["Name Conversion", "SMILES", "SELFIES"]
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 = [('selfies', 'str', 'SELFIES string of the molecule')]
examples = [
{'code_input': {'smiles': 'CCO'}, 'text_input': {'smiles': 'CCO'}, 'output': {'selfies': '[C][C][O]'}},
]
oss_dependencies = [
("selfies", "https://github.com/aspuru-guzik-group/selfies", "Apache License 2.0")
]
services_and_software = []
def _run_base(self, smiles: str) -> str:
if not is_smiles(smiles):
raise ChemMCPInputError("The input is not a valid SMILES string.")
try:
selfies = sf.encoder(smiles)
except KeyboardInterrupt:
raise
except:
raise ChemMCPToolProcessError("Cannot convert the SMILES into SELFIES, possibly because it is not a valid SMILES string.")
return selfies
if __name__ == "__main__":
run_mcp_server()
