diff --git a/internbootcamp/bootcamp/ChemStructure2Property/InChI2logPBootCamp.py b/internbootcamp/bootcamp/ChemStructure2Property/InChI2logPBootCamp.py index d6ddc90..402edee 100755 --- a/internbootcamp/bootcamp/ChemStructure2Property/InChI2logPBootCamp.py +++ b/internbootcamp/bootcamp/ChemStructure2Property/InChI2logPBootCamp.py @@ -20,11 +20,10 @@ class InChI2logPbootcamp(Basebootcamp): 生成一组数字和目标值。 """ self.InChIGenerator = InChIGenerator(max_atoms=self.max_atoms, min_atoms=self.min_atoms, elements=None, seed=None) - inchis = self.InChIGenerator.generate_n_valid_inchi(10) + inchis = self.InChIGenerator.generate_n_valid_inchi(1) # print(inchis) - n = random.randint(0, 9) # print(n) - return inchis[n] + return inchis[0] def prompt_func(self, InChI) -> str: @@ -76,7 +75,7 @@ class InChI2logPbootcamp(Basebootcamp): 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 if __name__ == "__main__": diff --git a/internbootcamp/bootcamp/ChemStructure2Property/SMILES2logPBootCamp.py b/internbootcamp/bootcamp/ChemStructure2Property/SMILES2logPBootCamp.py index f8a2eca..6426cc3 100755 --- a/internbootcamp/bootcamp/ChemStructure2Property/SMILES2logPBootCamp.py +++ b/internbootcamp/bootcamp/ChemStructure2Property/SMILES2logPBootCamp.py @@ -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 diff --git a/internbootcamp/libs/chemStructure2Property/ChemStructureGenerator.py b/internbootcamp/libs/chemStructure2Property/ChemStructureGenerator.py index bfe23cb..2564533 100755 --- a/internbootcamp/libs/chemStructure2Property/ChemStructureGenerator.py +++ b/internbootcamp/libs/chemStructure2Property/ChemStructureGenerator.py @@ -113,7 +113,7 @@ class InChIGenerator: except Exception as e: # This can happen if the molecule is somehow malformed even after sanitization, # or if InChI generation itself encounters an issue (rare). - print(f"Debug: MolToInchi failed: {e} for SMILES: {Chem.MolToSmiles(mol)}") + # print(f"Debug: MolToInchi failed: {e} for SMILES: {Chem.MolToSmiles(mol)}") pass return list(valid_inchi_set) @@ -244,7 +244,7 @@ class SMILESGenerator: valid_smiles_set = set() total_attempts_overall = 0 - print(f"Attempting to generate {n} valid SMILES (min_len={self.min_len}, max_len={self.max_len})...") + # print(f"Attempting to generate {n} valid SMILES (min_len={self.min_len}, max_len={self.max_len})...") while len(valid_smiles_set) < n: attempts_for_current_smiles = 0 generated_this_round = False