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deep-drug-coder

A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at AstraZeneca.

del_jtvae

Integration of JTVAE and DEL framework

descriptastorus

Descriptor computation(chemistry) and (optional) storage for machine learning

drugex

Deep learning toolkit for Drug Design with Pareto-based Multi-Objective optimization in Polypharmacology

drugex2

De Novo Drug Design with RNNs and Transformers

mcmg

MCMG_V1

medchem_moves

mgcvae

Code for "MGCVAE: Multi-Objective Inverse Design via Molecular Graph Conditional Variational Autoencoder" (https://doi.org/10.1021/acs.jcim.2c00487)

molevol

Source code for ICLR 2021 paper: "Molecule Optimization by Explainable Evolution"

molsearch

Implementation of MolSearch paper

molvecgen

Molecular vectorization and batch generation

moses

Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models

mso

Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Robin Winter, Floriane Montanari, Andreas Steffen, Hans Briem, Frank Noé and Djork-Arné Clevert

multiobj-rationale

Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)