diff --git a/guacamol/frechet_benchmark.py b/guacamol/frechet_benchmark.py index 02daf00..4f439e3 100644 --- a/guacamol/frechet_benchmark.py +++ b/guacamol/frechet_benchmark.py @@ -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: diff --git a/guacamol/utils/chemistry.py b/guacamol/utils/chemistry.py index 164024b..617b88f 100644 --- a/guacamol/utils/chemistry.py +++ b/guacamol/utils/chemistry.py @@ -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