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.

Note

Rxn-INSIGHT is under continuous development, and we’d love to hear from you! Let us know how you’re using Rxn-INSIGHT, what features you find helpful, or what improvements you’d like to see. Reach out anytime by e-mail: mrodobbe.Dobbelaere (at) UGent.be (replace (at) with @).

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.

Quickstart

• Installation
  • Option 1: Installing from PyPI using pip
  • Option 2: Installing from source using pip
• Getting Started
  • Step 1: Installation
  • Step 2: Your First Reaction Analysis
  • Step 3: Finding Similar Reactions
  • Step 4: Suggestion Reaction Conditions from Literature
  • Bonus: Creating Your Own Reaction Database
  • Next Steps
• Advanced Features and API Reference
  • Reaction Class
  • Molecule Class
  • Database Class
  • Utility Functions
  • Advanced Usage Examples

Guides

• Potential Use Cases
  • Use Case 1: Reaction Classification and Analysis
  • Use Case 2: Reaction Condition Optimization
  • Use Case 3: Building a Reaction Database
  • Use Case 4: Compound Analysis
  • Use Case 5: Reaction Template Extraction
• 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
  • Prerequisites
  • ORDDatabase Class
  • Examples
  • Notes
• Molecule Module
  • Features
  • Installation
  • Basic Usage
  • API Reference

API Documentation

• rxn_insight
  • Submodules
  • rxn_insight.classification module
  • rxn_insight.database module
  • rxn_insight.reaction module
  • rxn_insight.representation module
  • rxn_insight.utils module
  • Module contents

Indices and tables

• Index

• Module Index

• Search Page