import logging
from ..utils.base_tool import BaseTool
from ..utils.mcp_app import ChemMCPManager, run_mcp_server
from ..tool_utils.smiles import is_smiles
from ..utils.errors import ChemMCPInputError
logger = logging.getLogger(__name__)
@ChemMCPManager.register_tool
class MoleculeSmilesCheck(BaseTool):
__version__ = "0.1.0"
name = "MoleculeSmilesCheck"
func_name = 'check_molecule_smiles'
description = "Check the syntactical validity of a molecular SMILES string."
implementation_description = "Uses the [RDKit](https://www.rdkit.org/) library to check the syntactical validity of a molecular SMILES string. Uses a text template to construct textual output."
oss_dependencies = []
services_and_software = []
categories = ["Molecule"]
tags = ["SMILES", "RDKit", "Molecular Information"]
required_envs = []
text_input_sig = [("smiles", "str", "N/A", "The SMILES string to check.")]
code_input_sig = [("smiles", "str", "N/A", "The SMILES string to check.")]
output_sig = [("result", "str", "Description of the validity of the SMILES string.")]
examples = [
{
'text_input': {'smiles': 'CCO'},
'code_input': {'smiles': 'CCO'},
'output': {'result': 'The SMILES string is valid.'}
},
]
def _run_base(self, smiles: str) -> str:
if '>' in smiles:
raise ChemMCPInputError("The input contains \">\", which indicates that it may be a reaction SMARTS instead of a molecular SMILES. Please use the SmartsCheck tool instead.")
if is_smiles(smiles):
return "The molecular SMILES string is valid."
else:
return "The molecular SMILES string is invalid."
if __name__ == "__main__":
run_mcp_server()
