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switch to normalized error verify

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This commit is contained in:
Jucheng Hu 2025-06-16 15:15:01 +08:00
parent 4a53b3dba0
commit f0255839e2
4 changed files with 28 additions and 30 deletions
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16
internbootcamp/bootcamp/ChemStructure2Property/SMILES2logPBootCamp.py
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@ -7,11 +7,10 @@ from rdkit.Chem import Crippen
from .InChI2logPBootCamp import InChI2logPbootcamp
class SMILES2logPBootCamp(InChI2logPbootcamp):
def __init__(self, num_numbers=4, min_len=5, max_len=25,
def __init__(self,min_len=5, max_len=25,
seed=None):
# super.__init__()
self.num_numbers = num_numbers
self.SMILESGenerator = SMILESGenerator(min_len=5, max_len=25, seed=None)
self.SMILESGenerator = SMILESGenerator(min_len=min_len, max_len=max_len, seed=seed)
def case_generator(self) -> str:
"""
@ -35,9 +34,8 @@ class SMILES2logPBootCamp(InChI2logPbootcamp):
"""
mol = Chem.MolFromSmiles(SMILES)
true_logp = Crippen.MolLogP(mol)
print(f"Comparing pred: {solution}, ground_truth: {true_logp}")
return abs(true_logp - float(solution)) <= 0.01 # maybe mse or mae better?
solution_float = float(solution)
if true_logp == 0:
return abs(solution_float) <= 0.01 # Just check if solution is close to 0
else:
return abs(true_logp - solution_float)/abs(true_logp) <= 0.01