Code for the paper "Fréchet ChemNet Distance: A Metric for Generative Models for Molecules in Drug Discovery" JCIM / ArXiv
You can install the FCD using
pip install fcd
rdkit is best install via conda
conda install rdkit -c rdkit
python>3<3.8
numpy
tensorflow>1.8
keras>2.1
scipy
rdkit is causing troubles with python3.8 for me. You might wanna opt for 3.7.
For the effect of versions on results see tests/test_results.csv
.
Using the current versions of tensorflow (2.1.0) and keras (2.3.1) results differ from previous versions but
are probably negligible.
- Got rid of unneeded imports
load_ref_model
doesn't need an argument any more to load a model.canonical
andcanonical_smiles
now returnNone
for invalid smiles.- Added
get_fcd
as a quick way to get a the fcd score from two lists of smiles.