Fréchet ChemNet Distance

Code for the paper "Fréchet ChemNet Distance: A Metric for Generative Models for Molecules in Drug Discovery" JCIM / ArXiv

Installation

You can install FCD using

pip install fcd

or run the example notebook on Google Colab <a href="https://colab.research.google.com/github/bioinf-jku/FCD/blob/master/example.ipynb"> <img src="https://colab.research.google.com/assets/colab-badge.svg"> </a>.

Requirements

numpy
torch
scipy
rdkit

Updates

Version 1.1 changes

• 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.

Version 1.2 changes

• 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