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Modular Chemical Descriptor Language (MCDL): Stereochemical modules by Andrei A Gakh; Michael N Burnett; Sergei V Trepalin; Alexander V Yarkov is a Computer Science article available to read on EtoBox.

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## Background In our previous papers we introduced the Modular Chemical Descriptor Language (MCDL) for providing a linear representation of chemical information. A subsequent development was the MCDL Java Chemical Structure Editor which is capable of drawing chemical structures from linear representations and generating MCDL descriptors from structures. ## Results In this paper we present MCDL modules and accompanying software that incorporate unique representation of molecular stereochemistry based on Cahn-Ingold-Prelog and Fischer ideas in constructing stereoisomer descriptors. The paper also contains additional discussions regarding canonical representation of stereochemical isomers, and brief algorithm descriptions of the open source LINDES, Java applet, and Open Babel MCDL processing module software packages. ## Conclusions Testing of the upgraded MCDL Java Chemical Structure Editor on compounds taken from several large and diverse chemical databases demonstrated satisfactory performance for storage and processing of stereochemical information in MCDL format.

Who reads Modular Chemical Descriptor Language (MCDL): Stereochemical modules?

Author

Andrei A Gakh; Michael N Burnett; Sergei V Trepalin; Alexander V Yarkov

Publisher

BioMed Central; Springer (Biomed Central Ltd.); Chemistry Central; London: Chemistry Central Ltd. in association with BioMed Central, 2009-; Springer Science and Business Media LLC; Society for Mining, Metallurgy and Exploration Inc. (ISSN 1758-2946)

Published

2011

Language

EN

Field

Computer Science (Physical Sciences)