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
#计算机科学#Python package for graph neural networks in chemistry and biology
#Awesome#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
#计算机科学#AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
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