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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 the FCD using

pip install fcd

rdkit is best install via conda

conda install rdkit -c rdkit

Requirements

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.

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.

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

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