/FCD

Fréchet ChemNet Distance: A quality measure for generative models for molecules

Primary LanguagePythonGNU Lesser General Public License v3.0LGPL-3.0

Fréchet ChemNet Distance

PyPI Tests (master) Tests (dev) PyPI - Downloads GitHub release (latest by date) GitHub release date GitHub

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 .

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