Marcus Hanwell will be presenting the following two talks at the American Chemical Society March Meeting
Avogadro: Framework for chemical structure analysis and visualization
Tuesday, March 23, 2010 02:50 PM
Avogadro is an open source, cross platform visualization framework with a well defined C++ API, and Python bindings. It makes use of OpenBabel, and so it is possible to use the functionality of OpenBabel and PyBel within Avogadro’s API. The library is plugin based, and can be extended at runtime by both compiled C++ plugins and Python extension scripts. This means that researchers can easily tailor Avogadro to their specialized area by writing a few small scripts and/or plugin classes. Details will be presented on creating custom applications that leverage the Avogadro library, and how to write plugins that can visualize structures using custom techniques without the need to deal with the low level APIs and boilerplate code usually necessary. Several examples of Avogadro’s use in industry and research will be presented.
VTK: The visualization toolkit and its applications to the analysis of chemical data
Tuesday, March 23, 2010 10:35 AM
The visualization toolkit (VTK) is an open source, cross platform, freely available software library providing a framework for visualization ranging from 3D computer graphics, image processing and data filtering to information visualization and standard 2D plotting. It is written in C++, tested daily on Linux, Mac and Windows, and has bindings for Python, Tcl and Java. VTK has been used in chemical visualization applications such as Molekel (C++) and the CCP1 GUI (Python). Related applications such as ParaView use VTK to process and visualize very large data sets. Many of the same algorithms and techniques can be used by chemists to create new visual representations of large data sets. This presentation gives an overview of the functionality available in VTK, and ways in which it can be leveraged to rapidly analyze and visualize chemical data.