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Change histogram import #32

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Change histogram import #32

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bc5b7ae
Change histogram import
renzph Feb 10, 2024
1528fe0
Update chemnet_model_filename
renzph Feb 11, 2024
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2 changes: 1 addition & 1 deletion guacamol/frechet_benchmark.py
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Expand Up @@ -25,7 +25,7 @@ class FrechetBenchmark(DistributionLearningBenchmark):
"""

def __init__(self, training_set: List[str],
chemnet_model_filename='ChemNet_v0.13_pretrained.h5',
chemnet_model_filename='ChemNet_v0.13_pretrained.pt',
sample_size=10000) -> None:
"""
Args:
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2 changes: 1 addition & 1 deletion guacamol/utils/chemistry.py
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Expand Up @@ -7,7 +7,7 @@
from rdkit import RDLogger, DataStructs
from rdkit.Chem import AllChem
from rdkit.ML.Descriptors import MoleculeDescriptors
from scipy import histogram
from numpy import histogram
from scipy.stats import entropy, gaussian_kde

from guacamol.utils.data import remove_duplicates
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