Modular Chemical Descriptor Language
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
[edit | edit source]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
[edit | edit source]References
[edit | edit source]- ^ 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. Lua error in Module:Citation/CS1/Configuration at line 2172: attempt to index field '?' (a nil value).
- ^ Modular Chemical Descriptor Language (MCDL): stereochemical modules, A. A. Gakh, M. N. Burnett, S. V. Trepalin, et al, J. Cheminform., 2011, 3, 5. Lua error in Module:Citation/CS1/Configuration at line 2172: attempt to index field '?' (a nil value).
- ^ 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. Lua error in Module:Citation/CS1/Configuration at line 2172: attempt to index field '?' (a nil value).
- ^ N. M. O'Boyle, M. Banck, C. A. James, et al. Open Babel: An open chemical toolbox. J Cheminform 2011, 3, 33. Lua error in Module:Citation/CS1/Configuration at line 2172: attempt to index field '?' (a nil value).
- ^ Lua error in Module:Citation/CS1/Configuration at line 2172: attempt to index field '?' (a nil value).
