Code for the paper "Fréchet ChemNet Distance: A Metric for Generative Models for Molecules in Drug Discovery" JCIM / ArXiv
You can install FCD using
pip install fcd
or run the example notebook on Google Colab
.
numpy
torch
scipy
rdkit
load_ref_model
doesn't need an argument any more to load a model.canonical
and canonical_smiles
now return None
for invalid smiles.get_fcd
as a quick way to get a the fcd score from two lists of smiles.