AiZynthFinder
Computing Applications (HPC) MIT (Free)
About
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.
Key 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
Frequently Asked Questions
What is AiZynthFinder?
AiZynthFinder is a computing applications (hpc) application available in the Paramus App Store. 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.
Is AiZynthFinder free to use?
Yes. AiZynthFinder is distributed under the MIT (Free) license and is available at no cost through the Paramus App Store.
How do I install AiZynthFinder?
AiZynthFinder is installed through Paramus Chemistry OS, an on-premise Windows platform for computational chemistry. Open the Paramus App Store in your local installation and select AiZynthFinder for one-click deployment.
What are the key features of AiZynthFinder?
Key features of AiZynthFinder include: Algorithm: MCTS, neural network policies; Routes: multi-step retrosynthesis; Scoring: route feasibility ranking; Integration: RDKit, PyTorch.
What type of application is AiZynthFinder?
AiZynthFinder belongs to the “Computing Applications (HPC)” category in the Paramus App Store. It runs on Paramus Chemistry OS and can also be accessed through Paramus Cloud for supported workflows.
What platform does AiZynthFinder run on?
AiZynthFinder runs on Paramus Chemistry OS, a Windows-based on-premise platform that provides local compute power for demanding simulations. It requires a Paramus OS installation with appropriate hardware resources.
Can AiZynthFinder be automated or integrated with AI workflows?
Yes. AiZynthFinder is available as part of the Paramus ecosystem which supports MCP (Model Context Protocol) tools for AI-driven automation. This enables integration with large language models and automated research pipelines.
How should I cite AiZynthFinder in publications?
The recommended citation for AiZynthFinder is: 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