The official sources for the RDKit library
Pytorch Repo for DeepGCNs (ICCV'2019 Oral, TPAMI'2021), DeeperGCN (arXiv...
Robust, flexible and resource-efficient pipelines using Go and the comma...
Open Babel is a chemical toolbox designed to speak the many languages of...
Therapeutics Commons: Artificial Intelligence Foundation for Therapeutic...
A curated list of Cheminformatics libraries and software.
Thermodynamics and Phase Equilibrium component of Chemical Engineering D...
A deep learning framework for molecular docking
Molecular Processing Made Easy.
Open Drug Discovery Toolkit
Python wrapper for the PubChem PUG REST API.
Official Python client for accessing ChEMBL API
Deep Reinforcement Learning for de-novo Drug Design
The Chemistry Development Kit
Interaction Fingerprints for protein-ligand complexes and more