Fréchet ChEMNet Distance

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Project description

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

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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Release history Release notifications | RSS feed

1.2.2

Apr 1, 2024

This version

1.2.1.1

Apr 1, 2024

1.2.1

Apr 1, 2024

1.2

Aug 23, 2023

1.1

Apr 29, 2020

1.0

Nov 30, 2018

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