Chemical Space Visualization

A collection of Chemical Space Visualization tools developed by the Reymond Research Group at the University of Bern, Switzerland.


Visualize large high-dimensional data sets as interactive plots using C++, Python, or R.

Virtual Reality Chemical Space

Explore Drugbank in Virtual Reality Chemical Space using an Oculus Rift or HTC Vive VR headset.


Visualize databases containing millions of molecules, while maintaining exceptional performance. The application is completely open source (MIT), including the pipline required to prepare the data for exploration.


Create Chemical Space Visualizations from custom data sets. Choose from multiple fingerprints (APfp, SMIfp, MQN, SFP, Sfp, ECfp4).


Explore Drugbank using different fingerprints (MQN, SMIfp, APfp, Xfp, Sfp). Project your own compounds into the Drugbank Chemical Space and find molecules similar to registered drugs.


Include structure drawings in your application without the need for images or additional web services. SmilesDrawer is implemented in JavaScript and has no dependencies. It is realeased as open source under the MIT license.

The Reymond Research Group

The Reymond Research Group is based at the University of Bern in Bern, Switzerland. You can find out more about our current and past research by visiting our group website.

Get in touch

You can follow us on twitter or facebook. Check out our most recent software releases on github.