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https://github.com/InternLM/InternBootcamp.git
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324d068f8d
- Rename puzzle configuration files for consistency (e.g., InChI2logP_test.json) - Standardize class names to PascalCase (e.g., InChI2MRBootCamp -> InChI2MRbootCamp) - Improve code structure in various bootcamp modules for better readability and maintainability - Update import statements and file references to reflect new naming conventions - Enhance setup.py to include rdkit dependency
29 lines
1.1 KiB
Python
Executable file
29 lines
1.1 KiB
Python
Executable file
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 InChI2MRbootCamp(InChI2logPbootcamp):
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def prompt_func(self, InChI) -> str:
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instruction = f"Given the InChI, determine the Molar Refractivity (MR) value of the material. The InChI is: {InChI}"
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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, InChI)->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.MolFromInchi(InChI)
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true_MR = Crippen.MolMR(mol)
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solution_float = float(solution)
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# Handle case where true_logp is 0
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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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