Oliver Karch about Molwind – Using CDK to Visualize Molecule Spaces in a Geospatial Context
Oliver Karch from Merck-Serono gave the last talk on Tuesday morning, showing how to visualize CDK to visualize molecular spaces in a way “as easy as Google Earth”. They us a workflow with Pipeline Pilot, a MolWind Server, which is Java and Apache based and then render 2D structures with CDK. The NASA Molwind client is then used for display. The map-like structure of the spaces visualized by projecting structures on a globe in this way depends of course on some kind of relationship leading to geographical neighborhood, such as similarity, common fragments, etc. They have come up with a sophisticated scheme of layers for visualization and providing a good zooming experience.
A nice thing about molwind is that is they have open-sourced it. It lives at molwind.org
Categorised as: Chemistry Development Kit, Chemoinformatics, Conferences and Meetings, Life of Chris, Open Science, People, Scientific Culture
Actually, the SourceForge page is just empty, or do I miss something?
Interesting! We started a very similar project at Indiana with Google Earth but it never got off the ground, great to hear someone else is taking it up (the original project info is at http://cheminfo.wikispaces.com/Google+Earth+for+Chemistry – we never published on it)
Joerg, no idea why the SF page is empty. I guess they still wait for internal clearance to go open source.