Indigo
github.com/epam/indigoUniversal molecular toolkit that can be used for molecular fingerprinting, substructure search, and molecular visualization written in C++ package, with Java, C#, and Python wrappers.
Sourced from
- GitHub — github.com/epam/indigo
- Awesome Python Chemistry — github.com/epam/indigo
- Awesome Cheminformatics — github.com/epam/indigo
Related resources
- Molecular Manipulation Made Easy. A light wrapper build on top of RDKit.
Interaction Fingerprints for protein-ligand complexes and more.
A graph-based molecule modeling and chemoinformatics analysis toolkit fully implemented in Julia
Directed message passing neural networks for property prediction of molecules and reactions with uncertainty and interpretation.
Therapeutics Data Commons: 66 AI-ready datasets across 22 drug discovery tasks with 29 leaderboards, covering target identification, molecular generation, ADMET prediction, and clinical trial outcomes (Harvard MIMS, NeurIPS 2021/2024)