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refactor(bootcamp): simplify InChI and SMILES generation

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- Reduce the number of generated InChIs and SMILES from 10 to 1
- Remove random selection, always return the first generated structure
- Comment out debug prints and unused code
This commit is contained in:
chenyongkang 2025-06-17 13:29:31 +08:00
parent f4913c6f02
commit 18f47e0a3a
3 changed files with 7 additions and 8 deletions
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4
internbootcamp/libs/chemStructure2Property/ChemStructureGenerator.py
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@ -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