Brussels / 2 & 3 February 2013


The Open Chemistry Project

Tools for Computational Chemists

As computational power increases, scientists are able to run larger and more accurate simulations. This is creating significant challenges in scientific research as the amount of data produced increases, previous analysis techniques become less useful. Worse still, if common formats cannot be agreed upon getting the output of one code into a suitable analysis tool can be difficult. This is where open source tools present a strong alternative to traditional software models.

This talk introduces some of the open source technology developed in the Open Chemistry project at Kitware. Recent advances in open source scientific visualization will be discussed, going from smaller chemical data sets such as those that can be analyzed by Avogadro, through to advanced visualization techniques available in the Visualization Toolkit, ParaView and Avogadro 2. The talk will also discuss MoleQueue, a tool for desktop high-performance computing integration, and MongoChem, a tool for desktop cheminformatics. The Open Chemistry applications integrate with one another using an open JSON-RPC based communication channel.


Marcus D. Hanwell