Visualizing Cheminformatics Algorithms

November 17, 2006

The Sorting Algorithm Demo compares four commonly-used sorting algorithms in a unique way: by showing them in action. Watch as each of these four algorithms performs exactly the same task in very different ways and with varying efficiencies.

How could tools like The Sorting Algorithm Demo be designed for cheminformatics? For example, finding a good way to visually compare different subgraph isomorphism algorithms, as applied to cheminformatics, could be an interesting problem in itself. This kind of visualization might even lead to insights into fundamentally different ways of approaching the problem. The same considerations could apply to other areas of cheminformatics such as 2-D structure layout or the calculation of descriptors.