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Fréchet ChEMNet Distance

Project description

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

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

Project details


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FCD-1.2.tar.gz (5.2 MB view hashes)

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FCD-1.2-py3-none-any.whl (5.2 MB view hashes)

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