Computer coding of configuration

Journal of Chemical Information and Computer Sciences

Volumn 36, Issue 3, 1996, Pages 491-496

  Figueras, John ^a  

^a NONE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0039488812     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci950097m     Document Type: Article

References (6)

1. (a) Razinger, M.; Perdih, M. Computerized Stereochemistry: Coding and Naming Stereoisomers. J. Chem. Inf. Comput. Sci. 1994, 34, 290-296.
2. (b) Shelley, C. A.; Munk, M. E. An Approach to the Assignment of Canonical Connection Tables and Topological Symmetry Perception. J. Chem. Inf. Comput. Sci. 1979, 19, 247-250.
3. Contreras M. L; Rozas, R.; Valdivia, R.; Agüero, R. Exhaustive Generation of Organic Isomers. 4. Acyclic Stereoisomers with One of More Chiral Carbon Atoms. J. Chem. Inf. Comput. Sci. 1995, 35, 752-758.
4. Eliel, E. L.; Wilen, S. H. Stereochemistry of Organic Compounds; Wiley Interscience: New York, NY, 1994.
5. The program allows use of contractions "CH" and "HC" and directed bonds at ring vertices with hydrogen suppressed, combinations that result in an apparent degree 3 for carbon. The program deals with these cases by temporarily adding a "phantom" hydrogen atom to allow getPriorities to proceed normally.
6. Prepare a copy of the structure. Select an atom x from the original and a different atom y from the copy. Atoms x and y are equivalent if after superimposing x on y, the original is superimposable on the copy. Implementation of the algorithm is described in the paper by the author, Figueras. J. Automorphism and Equivalence Classes. J. Chem. Inf. Comput. Sci. 1992, 32, 153-157.