UCT CS Research Document Archive

CarboHydra: Rendering Carbohydrate Cartoons

Eborn, Ian, Anton Burger, Michelle Kuttel and James Gain (2004) CarboHydra: Rendering Carbohydrate Cartoons. Technical Report CS04-18-00, Department of Computer Science, University of Cape Town.

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Molecular visualisation algorithms present simplified views of molecules, which allow chemists to gain insight into their structure and function. Many such algorithms are currently in use, including the ribbon diagrams by Richardson, which were developed specifically for viewing proteins. None are customised to the visualisation of carbohydrates – in particular, the rings of atoms formed within them. We present two novel algorithms (PaperChain and Twister) for this purpose. Both algorithms identify these ring structures, and attempt to convey a variety of their properties. We have implemented a molecular viewer which displays carbohydrates using the two novel algorithms, as well as the conventional ball-and-stick view. The system permitted comparative tests of the three algorithms by research chemists, as well as evaluation of the effectiveness of a number of rendering options.

EPrint Type:Departmental Technical Report
Keywords:Molecular visualization
Subjects:J Computer Applications: J.2 PHYSICAL SCIENCES AND ENGINEERING
ID Code:169
Deposited By:Burger, Anton
Deposited On:21 October 2004