Modular Chemical Descriptor Language (MCDL): Stereochemical modules

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 representati...

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Bibliographic Details
Published in:Journal of cheminformatics 2011-01, Vol.3 (1), p.5-5, Article 5
Main Authors: Gakh, Andrei A, Burnett, Michael N, Trepalin, Sergei V, Yarkov, Alexander V
Format: Article
Language:English
Subjects:
ALGORITHMS
Chemistry
Chemistry and Materials Science
Computational Biology/Bioinformatics
Computer Applications in Chemistry
Documentation and Information in Chemistry
GENERAL AND MISCELLANEOUS//MATHEMATICS, COMPUTING, AND INFORMATION SCIENCE
ISOMERS
JAVA
Methodology
Molecular structure
PROCESSING
Public software
Software
STEREOCHEMISTRY
STORAGE
TESTING
Theoretical and Computational Chemistry
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Summary: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.
ISSN:1758-2946
1758-2946
DOI:10.1186/1758-2946-3-5