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

• Got rid of unneeded imports
• load_ref_model doesn't need an argument any more to load a model.
• canonical and canonical_smiles now return None for invalid smiles.
• Added get_fcd as a quick way to get a the fcd score from two lists of smiles.

• Ported the package to pytorch with the help of https://github.com/insilicomedicine/fcd_torch
• pytorch allows a lighter package and is more popular than Tensorflow which saves an additional install