The official sources for the RDKit library

Pytorch Repo for DeepGCNs (ICCV'2019 Oral, TPAMI'2021), DeeperGCN (arXiv'2020) and GNN1000(ICML'2021): https://www.deepgcns.org

Open Babel is a chemical toolbox designed to speak the many languages of chemical data.

Robust, flexible and resource-efficient pipelines using Go and the commandline

Therapeutics Commons (TDC-2): Multimodal Foundation for Therapeutic Science

Python package for graph neural networks in chemistry and biology

A curated list of Cheminformatics libraries and software.

Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)

A deep learning framework for molecular docking

A tool for retrosynthetic planning

The Chemistry Development Kit

Molecular Processing Made Easy.

Open Drug Discovery Toolkit

Python wrapper for the PubChem PUG REST API.

Official Python client for accessing ChEMBL API

Interaction Fingerprints for protein-ligand complexes and more

Curses based ASCII molecule viewer for terminals.

AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.

Deep Reinforcement Learning for de-novo Drug Design