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32 lines
No EOL
1.3 KiB
Python
Executable file
32 lines
No EOL
1.3 KiB
Python
Executable file
from internbootcamp.bootcamp.base import Basebootcamp
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from internbootcamp.libs.chemStructure2Property.ChemStructureGenerator import SMILESGenerator
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from .utils import last_boxed_only_string, remove_boxed
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from rdkit import Chem
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from rdkit.Chem import Crippen
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from .SMILES2logPBootCamp import SMILES2logPBootCamp
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class SMILES2MRBootCamp(SMILES2logPBootCamp):
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def prompt_func(self, SMILES) -> str:
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instruction = f"Given the SMILES, determine the Molar Refractivity (MR) value of the material. The SMILES is: {SMILES}"
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instruction_following = """Let's think step by step and output the final answer within \\boxed{}.The final answer should be one float number. For example "Final Answer: \\boxed{afloat}"."""
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prompt = instruction + '\n' + instruction_following
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return prompt
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@classmethod
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def _verify_correction(cls, solution, SMILES)->bool:
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"""
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Verify the correction of the solution.
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"""
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mol = Chem.MolFromSmiles(SMILES)
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true_MR = Crippen.MolMR(mol)
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solution_float = float(solution)
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if true_MR == 0:
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return abs(solution_float) <= 0.01 # Just check if solution is close to 0
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else:
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return abs(true_MR - solution_float)/abs(true_MR) <= 0.01
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