Modular Chemical Descriptor Language

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MCDL notation, including supplementary data, of Aspirin[1]

The Modular Chemical Descriptor Language (MCDL) is a method for representing of

molecular information using linear descriptors. MCDL files are designed for cross-platform transfer and manipulation of compound-specific chemical data. They consist of sets of unique information (fragments, connections) and nonunique information (coordinates, ID numbers, spectra, physical-chemical properties). The nonunique portion of the descriptor can be customized, thus providing end-user flexibility.[1] Unique representation of atom and double bond stereochemistry is contrived as separate modules.[2]

Software implementation

Modular Chemical Descriptor Language is currently implemented in several software packages. A JAVA-based MCDL editor with intelligent generation of 2D coordinates is available as open source software under GPL.[3] MCDL translator is also included in Open Babel starting from version 2.3.1.[4][5]

See also

References

  1. ^ a b Modular Chemical Descriptor Language (MCDL): Composition, Connectivity, and Supplementary Modules, A. A. Gakh, M. N. Burnett, J. Chem. Inf. Comput. Sci., 2001, 41 (6), 1494-1499.
    doi:10.1021/ci000108y
  2. doi:10.1186/1758-2946-3-5
  3. doi:10.3390/11040219
  4. doi:10.1186/1758-2946-3-33
  5. ISBN 9783642405112. Retrieved 2020-12-11. {{cite book}}: |website= ignored (help
    )


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