AutoDock for GPUs and other accelerators

Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer

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

kMoL is a machine learning library for drug discovery and life sciences, with federated learning capabilities.

Implementation grünif.ai: Interactive multi-parameter optimization of molecules in a continuous vector space

AutoDock Vina

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, …

Open Drug Discovery Toolkit

KNIME Python Integration

The Chemistry Development Kit

Documentation repo for NuGet localized for ja-jp language-culture

CReM: chemically reasonable mutations framework

A Robust Self-Corrected Retrosynthetic Reaction Predictor using Neural Transformer Models

Version 3.1 of Chem4Word - A Chemistry Add-In for Microsoft Word

VSDocs Public Repo

Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)

Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry

Collection of auxiliary developer utilities used by the Chemistry Development Kit.

mupdf mirror