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