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chembl_webresource_client

Official Python client for accessing ChEMBL API.

chemopy

Calculation of Molecular descriptors

chemprop

Message Passing Neural Networks for Molecule Property Prediction

conditional-molecular-design-ssvae

constrained-graph-variational-autoencoder

Sample code for Constrained Graph Variational Autoencoders

cvae

github for "Molecular generative model based on conditional variational autoencoder for de novo molecular design"

deepfmpo

Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"

dgl

Python package built to ease deep learning on graph, on top of existing DL frameworks.

drugex

An exploration strategy improves the diversity of de novo drug design using deep reinforcement learning

gentrl

Generative Tensorial Reinforcement Learning (GENTRL) model

grammarvae

Code for the "Grammar Variational Autoencoder" https://arxiv.org/abs/1703.01925

graphvite

GraphVite: A General and High-performance Graph Embedding System

icml18-jtnn

Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)

ligdream

Novel molecules from a reference shape!

lilly-medchem-rules

Implementation of Lilly Medchem Rules - J Med Chem 2012

molecular-graph-bert

semi-supervised learning for molecular property prediction

organ

Objective-Reinforced Generative Adversarial Networks (ORGAN) for Sequence Generation Models

organic

Code repo for optimizing distributions of molecules.

paddlehelix

Bio-Computing Platform Featuring Large-Scale Representation Learning and Multi-Task Deep Learning “螺旋桨”生物计算工具集

reinvent

Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning

release

Deep Reinforcement Learning for de-novo Drug Design

scaffoldgraph

ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold networks and scaffold trees.

scaffolding_graph_comprehension

Consolidated repository for Scaffolding Graph Comprehension project stimulus and analysis code

sdvae

code for Syntax-Directed Variational Autoencoder that generates programs and molecues

solvatum

Solv@TUM - The Solvation Free Energy Database