The official sources for the RDKit library

• UpdatedNov 5, 2025
• HTML

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

• UpdatedMar 4, 2025
• C++

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

• UpdatedJul 31, 2022
• Python

Therapeutics Commons (TDC): Multimodal Foundation for Therapeutic Science

• UpdatedJul 13, 2025
• Jupyter Notebook

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

• UpdatedAug 14, 2024
• Go

A curated list of Cheminformatics libraries and software.

• UpdatedMar 15, 2024

A deep learning framework for molecular docking

• UpdatedNov 3, 2025
• C++

Python package for graph neural networks in chemistry and biology

• UpdatedNov 1, 2023
• Python

A tool for retrosynthetic planning

• UpdatedJul 3, 2025
• Python

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

• UpdatedOct 26, 2025
• Python

Web-based molecule sketcher

• UpdatedNov 5, 2025
• TypeScript

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

• UpdatedNov 3, 2025
• Python

The Chemistry Development Kit

• UpdatedNov 5, 2025
• Java

Molecular Processing Made Easy.

• UpdatedJun 10, 2024
• Python

Python wrapper for the PubChem PUG REST API.

• UpdatedSep 8, 2025
• Python

Open Drug Discovery Toolkit

• UpdatedDec 13, 2022
• Python

Interaction Fingerprints for protein-ligand complexes and more

• UpdatedOct 30, 2025
• Python

Official Python client for accessing ChEMBL API

• UpdatedJan 26, 2025
• Python

Curses based ASCII molecule viewer for terminals.

• UpdatedFeb 17, 2025
• Python

Deep Reinforcement Learning for de-novo Drug Design

• UpdatedDec 8, 2021
• Jupyter Notebook