cheminformatics

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): Multimodal Foundation for Therapeutic Science

Python package for graph neural networks in chemistry and biology

A curated list of Cheminformatics libraries and software.

A deep learning framework for molecular docking

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

A tool for retrosynthetic planning

The Chemistry Development Kit

Molecular Processing Made Easy.

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

Open Drug Discovery Toolkit

Python wrapper for the PubChem PUG REST API.

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