AiZynthFinder
AI-driven retrosynthetic route planning tool for computer-aided synthesis using Monte Carlo tree search and deep neural networks to predict multi-step synthesis routes for organic molecules with route scoring and ranking capabilities.
Features
- Algorithm: MCTS, neural network policies
- Routes: multi-step retrosynthesis
- Scoring: route feasibility ranking
- Integration: RDKit, PyTorch
Citation
Genheden, S. et al. AiZynthFinder: a fast, robust and flexible open-source software for retrosynthetic planning. J. Cheminform. 12, 70 (2020). DOI:10.1186/s13321-020-00472-1