Rxn-INSIGHT documentation
Rxn-INSIGHT is an open-source algorithm designed to automate reaction classification, naming, and the identification of functional groups, rings, and scaffolds from chemical entities. It streamlines synthesis planning by analyzing reaction databases to recommend solvents, catalysts, and reagents for novel reactions with high accuracy and efficiency. The tool replicates the reasoning of organic chemists, achieving over 90% accuracy in classification and 95% in naming, while providing suggestions for reaction conditions in under a second.
Rxn-INSIGHT can be installed from PyPI using pip (on python 3.10 or 3.11):
pip install rxn_insight
Please cite the Rxn-INSIGHT paper, if you use it in your own work.
Guides
- Potential Use Cases
- Visualizing Chemical Reactions
- Prerequisites
- 1. Visualizing Chemical Structures
- 2. Visualizing Reaction Center
- 3. Visualizing Reaction Classification Results
- 4. Visualizing Similarity Search Results
- 5. Visualizing Condition Recommendations
- 6. Visualizing Reaction Networks
- 7. Interactive Visualization with Plotly
- 8. Custom Visualization Functions
- 9. Visualizing Functional Groups and Rings
- 10. Dashboard for Reaction Analysis
- ORD Integration with Rxn-INSIGHT
- Molecule Module