Abstract
The Modular Chemical Descriptor Language (MCDL) was developed to address the need for linear representation of structural and other chemical information for chemical databases, E-journals, and the Internet. The current paper describes in detail two major modules of the language: the composition and connectivity modules, which provide a representation of chemical structure. These modules are created using simple hierarchical principles based on ASCII codes and are unique except for stereoisomers and a few special cases (e.g., valence isomers, knot-type compounds). The MCDL also provides for additional information (such as atom coordinates, bond orders, spectra, and physical-chemical characteristics) to be included as a set of supplementary modules.
Keywords
Modular designComputer scienceValence (chemistry)Representation (politics)Theoretical computer scienceASCIIKnot (papermaking)Programming languageChemistryMaterials science
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Publication Info
- Year
- 2001
- Type
- article
- Volume
- 41
- Issue
- 6
- Pages
- 1494-1499
- Citations
- 24
- Access
- Closed
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Cite This
Andrei A. Gakh,
Michael N. Burnett
(2001).
Modular Chemical Descriptor Language (MCDL): Composition, Connectivity, and Supplementary Modules.
Journal of Chemical Information and Computer Sciences
, 41
(6)
, 1494-1499.
https://doi.org/10.1021/ci000108y
Identifiers
- DOI
- 10.1021/ci000108y