from rdkit import Chem
from rdkit.Chem import rdMolDescriptors
from ..utils.base_tool import BaseTool
from ..utils.mcp_app import ChemMCPManager, run_mcp_server
@ChemMCPManager.register_tool
class MoleculeWeight(BaseTool):
__version__ = "0.1.0"
name = "MoleculeWeight"
func_name = 'cal_molecular_weight'
description = "Calculate molecular weight."
implementation_description = "Uses RDKit's rdMolDescriptors to calculate the exact molecular weight of a molecule from its SMILES representation. The calculation takes into account the atomic masses of all atoms in the molecule."
oss_dependencies = []
categories = ["Molecule"]
tags = ["Molecular Information", "Molecular Properties", "RDKit", "SMILES"]
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 = [('weight', 'float', 'Molecular weight of the molecule')]
examples = [
{'code_input': {'smiles': 'CCO'}, 'text_input': {'smiles': 'CCO'}, 'output': {'weight': '46.07'}},
]
services_and_software = []
def _run_base(self, smiles: str) -> float:
mol = Chem.MolFromSmiles(smiles)
if mol is None:
return f"Error: `{smiles}` is not a valid SMILES string."
mol_weight = rdMolDescriptors.CalcExactMolWt(mol)
return mol_weight
if __name__ == "__main__":
run_mcp_server()
