WebGL accelerated JavaScript molecular graphics library

Some useful RDKit functions

The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io

Web-based molecule sketcher

An open library to work with pharmacophores.

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

Parameter/topology editor and molecular simulator

A Pharmacophore MultiToolkit designed to simplify and streamline the detection, generation, analysis, comparison, and application of pharmacophore models in drug-design strategies.

A tool for retrosynthetic planning

Molsystem provides a general class for handling molecular and periodic systems

Message Passing Neural Networks for Molecule Property Prediction

molfeat - the hub for all your molecular featurizers

Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space of chemical reactions using attention-based neural networks" (http://rdcu.be/cenmd).

Molecular Processing Made Easy.

Official Python client for accessing ChEMBL API

Universal cheminformatics toolkit, utilities and database search tools

Benchmarks for generative chemistry

[Sci. Adv. 2026] The official repository of our paper "Steering Semi-flexible Molecular Diffusion Model for Structure-Based Drug Design with Reinforcement Learning"

The Chemistry Development Kit

CHARMM and AMBER forcefields for OpenMM (with small molecule support)