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fix rdkit version

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This commit is contained in:
lipeiji 2025-06-18 16:18:53 +08:00
parent f4913c6f02
commit bd2933d3a5
5 changed files with 16 additions and 16 deletions
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4
internbootcamp/bootcamp/ChemStructure2Property/SMILES2logPBootCamp.py
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@ -21,7 +21,7 @@ class SMILES2logPbootcamp(InChI2logPbootcamp):
生成一组数字和目标值。
"""
self.SMILESGenerator = SMILESGenerator(min_len=self.min_len, max_len=self.max_len, seed=None)
return self.SMILESGenerator.generate_n_valid_smiles(10)[random.randint(0, 9)]
return self.SMILESGenerator.generate_n_valid_smiles(1)[0]
def prompt_func(self, SMILES) -> str:
@ -63,5 +63,5 @@ class SMILES2logPbootcamp(InChI2logPbootcamp):
return 0.0 # Error is too large, score is 0
else:
# Linear interpolation: score decreases linearly from 1 to 0 as error goes from 0 to max_relative_error
return 1.0
# return 1.0
return 1 - (relative_error / max_relative_error) * 0.5 ## For RL