Chemistry:Modular Chemical Descriptor Language

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

The Modular Chemical Descriptor Language (MCDL) is a method for representing of molecular structures and pertinent 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. ↑ 1.0 1.1 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. ↑ Modular Chemical Descriptor Language (MCDL): stereochemical modules, A. A. Gakh, M. N. Burnett, S. V. Trepalin, et al, J. Cheminform., 2011, 3, 5. doi:10.1186/1758-2946-3-5
  3. ↑ A Java Chemical Structure Editor Supporting the Modular Chemical Descriptor Language (MCDL), S. V. Trepalin, A. V. Yarkov, I. V. Pletnev, et al, Molecules, 2006, 11, 219-231. doi:10.3390/11040219
  4. ↑ N. M. O'Boyle, M. Banck, C. A. James, et al. Open Babel: An open chemical toolbox. J Cheminform 2011, 3, 33. doi:10.1186/1758-2946-3-33
  5. ↑ Cuzzocrea, Alfredo; Kittl, Christian; Simos, Dimitris E.; Weippl, Edgar; Xu, Lida (2013-08-19) (in en). Availability, Reliability, and Security in Information Systems and HCI: IFIP WG 8.4, 8.9, TC 5 International Cross-Domain Conference, CD-ARES 2013, Regensburg, Germany, September 2-6, 2013, Proceedings. Springer. ISBN 9783642405112. https://books.google.com/books?id=RCq6BQAAQBAJ&q=Modular%2520Chemical%2520Descriptor%2520Language&pg=PA55. Retrieved 2020-12-11. 





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