From bc5b7aebe1a9411460a059468678041743e6a88b Mon Sep 17 00:00:00 2001 From: Philipp Renz Date: Sat, 10 Feb 2024 18:33:58 +0100 Subject: [PATCH 1/2] Change histogram import Histogram has been removed in `scipy` but is available in `numpy` The requirement `numpy>=1.15.2` should cover the import. --- guacamol/utils/chemistry.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) 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 From 1528fe0f47baf50809766490d820345d17c9080c Mon Sep 17 00:00:00 2001 From: Philipp Renz Date: Sun, 11 Feb 2024 09:59:36 +0100 Subject: [PATCH 2/2] Update chemnet_model_filename `chemnet_model_filename` changed in FCD v1.2 as it was ported to pytorch. The functionality in `_load_chemnet` has since been copied to FCD and could be replaced with `fcd.load_ref_model(model_path=None)` down the road. --- guacamol/frechet_benchmark.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) 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: