Eborn, Ian and Burger, Anton and Kuttel, Michelle and Gain, James (2004) CarboHydra: Rendering Carbohydrate Cartoons, CS04-18-00, Department of Computer Science, University of Cape Town.
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Abstract
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.
| Item Type: | Technical report |
|---|---|
| Uncontrolled Keywords: | Molecular visualization |
| Subjects: | Applied computing > Physical sciences and engineering |
| Date Deposited: | 21 Oct 2004 |
| Last Modified: | 10 Oct 2019 15:35 |
| URI: | http://pubs.cs.uct.ac.za/id/eprint/169 |
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