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
andcanonical_smiles
now returnNone
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
Project details
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