cheminformatics

The official sources for the RDKit library

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

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

#数据仓库#Therapeutics Commons (TDC): Multimodal Foundation for Therapeutic Science

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

#Awesome#A curated list of Cheminformatics libraries and software.

#计算机科学#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

#计算机科学#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.

Universal cheminformatics toolkit, utilities and database search tools