import logging
from ..utils.base_tool import BaseTool
from ..utils.errors import ChemMCPInputError, ChemMCPToolProcessError
from ..tool_utils.smiles import is_smiles
from ..tool_utils.names import smiles2formula
from ..utils.mcp_app import ChemMCPManager, run_mcp_server
logger = logging.getLogger(__name__)
@ChemMCPManager.register_tool
class Smiles2Formula(BaseTool):
__version__ = "0.1.0"
name = "Smiles2Formula"
func_name = 'convert_smiles_to_formula'
description = "Convert SMILES to molecular formula."
implementation_description = "Uses RDKit to parse the SMILES string and generate the corresponding molecular formula. The formula is calculated by counting atoms and their occurrences in the molecule."
oss_dependencies = []
services_and_software = [("PubChem", "https://pubchem.ncbi.nlm.nih.gov/")]
categories = ["Molecule"]
tags = ["Name Conversion", "Molecular Formulas", "SMILES", "RDKit"]
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 = [('formula', 'str', 'Molecular formula of the molecule')]
examples = [
{'code_input': {'smiles': 'CCO'}, 'text_input': {'smiles': 'CCO'}, 'output': {'formula': 'C2H6O'}},
]
def _run_base(self, smiles: str) -> str:
if not is_smiles(smiles):
raise ChemMCPInputError("The input is not a valid SMILES string.")
try:
formula = smiles2formula(smiles)
except KeyboardInterrupt:
raise
except Exception as e:
raise ChemMCPToolProcessError("Failed to process the SMILES string.") from e
return formula
if __name__ == "__main__":
run_mcp_server()
