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41 lines
1.6 KiB
Python
Executable file
41 lines
1.6 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 .InChI2logPBootCamp import InChI2logPbootcamp
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class SMILES2logPBootCamp(InChI2logPbootcamp):
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def __init__(self,min_len=5, max_len=25,
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seed=None):
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# super.__init__()
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self.SMILESGenerator = SMILESGenerator(min_len=min_len, max_len=max_len, seed=seed)
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def case_generator(self) -> str:
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"""
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生成一组数字和目标值。
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"""
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return self.SMILESGenerator.generate_n_valid_smiles(1)[0]
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def prompt_func(self, SMILES) -> str:
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instruction = f"Given the SMILES, determine the lipophilicity (logP) 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_logp = Crippen.MolLogP(mol)
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solution_float = float(solution)
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if true_logp == 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_logp - solution_float)/abs(true_logp) <= 0.01
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