Modular Chemical Descriptor Language: Difference between revisions
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==Software implementation== |
==Software implementation== |
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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 sofware under GPL.<ref name=Trepalin>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}}</ref> MCDL translator is also included in [[Open Babel]] starting from version 2.3.1.<ref name=O'Boyle>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}}</ref><ref>{{Cite |
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 sofware under GPL.<ref name=Trepalin>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}}</ref> MCDL translator is also included in [[Open Babel]] starting from version 2.3.1.<ref name=O'Boyle>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}}</ref><ref>{{Cite book |last1=Cuzzocrea |first1=Alfredo |last2=Kittl |first2=Christian |last3=Simos |first3=Dimitris E. |last4=Weippl |first4=Edgar |last5=Xu |first5=Lida |date=2013-08-19 |title=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 |url=https://books.google.com/books?id=RCq6BQAAQBAJ&q=Modular%2520Chemical%2520Descriptor%2520Language&pg=PA55 |access-date=2020-12-11 |website=[[Google Books]] |publisher=Springer |isbn=9783642405112 |language=en}}</ref> |
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==See also== |
==See also== |
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Revision as of 01:58, 25 December 2020
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 sofware under GPL.[3] MCDL translator is also included in Open Babel starting from version 2.3.1.[4][5]
See also
References
- ^ 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
- ^ 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
- ^ 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
- ^ 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
- ^ Cuzzocrea, Alfredo; Kittl, Christian; Simos, Dimitris E.; Weippl, Edgar; Xu, Lida (2013-08-19). 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. Retrieved 2020-12-11.
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