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amencovdock

chemoinformatics

covid-drug-design

Code and analyses related to the ExaLearn drug design efforts

delinker

diversedrl

drug-discovery_khanh

egfr_dgmg

a pretrained model for molecules generation

fcd_torch

Fréchet ChemNet Distance on PyTorch

ga

Code for the paper: Augmenting genetic algorithms with deep neural networks for exploring the chemical space

generation-under-synthetic-constraint

google-research

Google Research

graph-based-deep-learning-literature

links to conference publications in graph-based deep learning

graphinvent

Graph neural networks for molecular design.

guacamol_baselines

Baselines models for GuacaMol benchmarks

herg_matched_molecular_pair_analysis

hERG Matched Molecular Pair analysis

janus

Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"

liujinling_vina_screening_virtual

vina_screening_virtual

mars

MARS: Markov Molecular Sampling for Multi-objective Drug Discovery (ICLR 2021)

modof

The implementation of Modof for Molecule Optimization

mol_gen

Molecule generation and optimization

molecule_generation

morld

mrasp2

multi-target-drug-screening-analysis

pmapper

3D pharmacophore signatures and fingerprints

pokerhand_tabular

popular-rl-algorithms

PyTorch implementation of Soft Actor-Critic (SAC), Twin Delayed DDPG (TD3), Actor-Critic (AC/A2C), Proximal Policy Optimization (PPO), QT-Opt, PointNet..

pymarl2

Fine-tuned MARL algorithms on SMAC (100% win rates on most scenarios)

pyvsvina

Virtual Screening of Ligands using Autodock Vina

rdkit_summary

rdkit总结与实践