The AI model is fully data driven. template free. trained end-to-end. independent of atom-mapping. generating less than 0.5% of invalid SMILES. using the attention mechanism. giving back a confidence level of the prediction. discussed also on twitter
Draw molecules with ketcher
Ketcher is a web-based chemical structure editor designed for chemists, laboratory scientists and technicians.
- Select, modify, and erase connected and unconnected atoms and bonds using the selection tool or shift key
- Use cleanup tool to check bond lengths, angles and spatial arrangement of atoms
- Check the stereochemistry and structure layout with its advanced features
Imagine your favorite molecules and reactions just a click away
Preconfigured libraries of molecules allow you to add reactants and reagents to your ketcher board in just a few clicks
- Access to most common molecules in organic chemistry through installation of library to your molecule set
- Full freedom to upload (i.e. SMILES) molecules to enrich and customize libraries
- Enhance libraries with your own reaction outcomes or with molecules drawn on the ketcher board
Assistance for daily research and Organic Chemistry grade preparation
Whether it’s daily research activity or experiments for fun, IBM RXN predicts chemical reaction outcomes in just seconds
- We provide a state-of-the-art trained artificial intelligence (AI) model that can be used in your daily research activities irrespective of the purpose
- Use the prediction mode to open a project and invite collaborators to collectively plan complex synthesis.
- Use the challenge mode to test your Organic Chemistry knowledge and prepare for class exams
A fully interactive platform
Share & collaborate
Create projects and share them with friends or colleagues. Collaborate on complex multi-step reaction synthesis or on novel chemical reaction designs.
Give feedback
Do you find the AI model predictions convincing? Let us know. Are you sceptical about the predictions? That can happen, but please let us know that too. We will use your feedback to improve the quality of this free AI model.
Add notes & comments
Are you designing complex multi-step synthesis? IBM RXN allows you to add personal comment and notes for future revisions. And of course, you can share them with collaborators.
