cheminformatics

The official sources for the RDKit library

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

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

Therapeutics Commons (TDC): Multimodal Foundation for Therapeutic Science

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

A curated list of Cheminformatics libraries and software.

Python package for graph neural networks in chemistry and biology

A deep learning framework for molecular docking

A tool for retrosynthetic planning

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

Web-based molecule sketcher

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

The Chemistry Development Kit

Molecular Processing Made Easy.

Python wrapper for the PubChem PUG REST API.

Open Drug Discovery Toolkit

Interaction Fingerprints for protein-ligand complexes and more

Official Python client for accessing ChEMBL API

Curses based ASCII molecule viewer for terminals.

Deep Reinforcement Learning for de-novo Drug Design