import logging
from ..utils.base_tool import BaseTool
from ..utils.mcp_app import ChemMCPManager, run_mcp_server
from ..tool_utils.smiles import is_smiles
logger = logging.getLogger(__name__)
@ChemMCPManager.register_tool
class ReactionSmilesCheck(BaseTool):
__version__ = "0.1.0"
name = "ReactionSmilesCheck"
func_name = 'check_reaction_smiles'
description = "Check the syntactical validity of a reaction SMILES string ([reactant SMILES]>[reagent SMILES]>[product SMILES])."
implementation_description = "Validates a reaction SMILES string by checking its format (reactants > reagents > products) and verifying that each component is a valid SMILES string. Provides detailed feedback about which parts of the reaction are invalid if any."
oss_dependencies = []
categories = ["Molecule", "Reaction"]
tags = ["SMILES", "SMARTS", "RDKit", "Molecular Information", "Reaction Information"]
required_envs = []
text_input_sig = [("smiles", "str", "N/A", "The SMILES string of a chemical reaction to check.")]
code_input_sig = [("smiles", "str", "N/A", "The SMILES string of a chemical reaction to check.")]
output_sig = [("result", "str", "Description of the validity of the SMILES string.")]
examples = [
{
'text_input': {'smiles': 'B.C1=CCCCC1.C1=CCCCC1>>B(C1CCCCC1)C1CCCCC1'},
'code_input': {'smiles': 'B.C1=CCCCC1.C1=CCCCC1>>B(C1CCCCC1)C1CCCCC1'},
'output': {'result': 'The reaction SMILES string is valid.'}
},
]
services_and_software = []
def _run_base(self, smiles: str) -> str:
parts = smiles.split('>')
if len(parts) != 3:
return f'The SMILES string contains ">", which indicates a reaction, but it is not a valid reaction because it contains {len(parts)} parts instead of 3 (reactants > reagents > products).'
reactants, reagents, products = parts
reactants = reactants.strip()
reagents = reagents.strip()
products = products.strip()
reactants_valid = is_smiles(reactants)
if reagents == '':
reagents_valid = True
else:
reagents_valid = is_smiles(reagents)
products_valid = is_smiles(products)
if reactants_valid and reagents_valid and products_valid:
return "The reaction SMILES string is valid."
else:
invalid_parts = []
if not reactants_valid:
invalid_parts.append('reactant(s)')
if not reagents_valid:
invalid_parts.append('reagent(s)')
if not products_valid:
invalid_parts.append('product(s)')
return "The reaction SMILES string is invalid. Specifically, the %s is/are not valid SMILES string(s)." % ', '.join(invalid_parts)
if __name__ == "__main__":
run_mcp_server()
