Abstract

A compact Modular Chemical Descriptor Language (MCDL) chemical structure editor (Java applet) is described. The small size (approximately 200 KB) of the applet allows its use to display and edit chemical structures in various Internet applications. The editor supports the MCDL format, in which structures are presented in compact canonical form and is capable of restoring bond orders as well as of managing atom and bond drawing overlap. A small database of cage and large cyclic fragment is used for optimal representation of difficult-to-draw molecules. The improved algorithm of the structure diagram generation can be used for other chemical notations that lack atomic coordinates (SMILES, InChI).

Keywords

Java appletComputer scienceJavaModular designProgramming languageRepresentation (politics)Theoretical computer scienceAtom (system on chip)Computational scienceComputer graphics (images)Parallel computing

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Publication Info

Year
2006
Type
article
Volume
11
Issue
4
Pages
219-231
Citations
14
Access
Closed

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Sergei V. Trepalin, A. V. Yarkov, И. В. Плетнев et al. (2006). A Java Chemical Structure Editor Supporting the Modular Chemical Descriptor Language (MCDL). Molecules , 11 (4) , 219-231. https://doi.org/10.3390/11040219

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DOI
10.3390/11040219