A new effective algorithm for the unambiguous identification of the stereochemical characteristics of compounds during their registration in databases

Molecules

Volumn 6, Issue 11, 2001, Pages 915-926

  Cieplak, T ^a   Wisniewski, J L ^b,c  

^a Cieplak Consulting   (Germany)

^b MDL Information Systems GmbH   (Germany)

^c POMERANIAN UNIVERSITY IN S UPSK   (Poland)

Author keywords

Chirality; CIP; Determinant algorithm; Stereochemistry; Stereodescriptors

Indexed keywords

LIGAND;

ALGORITHM; ARTICLE; CHEMICAL ANALYSIS; CHEMICAL STRUCTURE; CHIRALITY; CIS TRANS ISOMERISM; COMPUTER ANALYSIS; COMPUTER GRAPHICS; COMPUTER PROGRAM; DATA BASE; GEOMETRY; INTERMETHOD COMPARISON; MATHEMATICAL ANALYSIS; REGISTRATION; STEREOCHEMISTRY; STEREOISOMERISM; STRUCTURE ANALYSIS;

EID: 0345472147     PISSN: 14203049     EISSN: None     Source Type: Journal    
DOI: 10.3390/61100915     Document Type: Article

References (33)

1. Davis, C.H.; Rush, J.E. Information Retrieval and Documentation in Chemistry; Greenwood Press: London, U.K. 1988, 143.
2. International Union of Pure and Applied Chemistry. Commission on the Nomenclature of Organic Chemistry, Nomenclature of Organic Chemistry, Sections A, B, C, D, E, F and H, 1979 edn, Pergamon Press: Oxford, 1979.
3. Proceedings of the Second International Conference, Noordwijkerhout, The Netherlands, 3-7 June 1990, in Chemical Structures 2. The International Language of Chemistry; Warr, W.A. Ed., Springer-Verlag: Berlin, Heidelberg, 1993.
4. http://www.cas.org/cgi-bin/regreport.pl
5. (a) Molecular Connection, 2000, 19, 26-27;
6. (b) http://www.beilstein.com/beilst_2.shtml
7. Morgan H. J. Chem Doc, 1965, 5, 107-113
8. Wenninger, D.; Weninger, A.; Weninger J.L., J. Chem. Inf. Comput. Sci, 1989, 29, 97-101
9. The 125th Anniversary of the Tetrahedral Carbon Atom Symposium (co-sponsored by the Divisions of Organic Chemistry and History of Chemistry, and the Chemical Heritage Foundation.) at the 218th ACS National Meeting, August 22-26, 1999, New Orleans, Louisiana.
10. Cieplak, T., "The beauty of the graphical structure graph", in Software Development in Chemistry 5, Gmeling, J. Ed.; Springer-Verlag: Berlin, Heidelberg, 1991, pp. 225-231
11. (a) Moss, G. P. Pure Appl. Chem., 1996, 68, 2193-2222;
12. (b) http://www.chem.qmw.ac.uk/iupac/stereo/intro.html#gra
13. (c) Loening K.L., in Chemical Structures.; Warr, W.A., Ed., Springer Verlag: Berlin, Heidelberg, 1988, 413-423.
14. Lin, S-K.; Patiny, L.; Yerin, A.; Wisniewski, J.L.; Testa, B. Enantiomer, 2000, 5, 571-583.
15. Commission on the Nomenclature of Organic Chemistry, IUPAC, Minutes of CNOC Meeting in Frankfurt/Main, Germany, September 2-4, 2000.
16. (a) Cahn, R.S.; Ingold, C.K.; Prelog, V. Angew. Chem. 1966, 78, 413-447 [Angew. Chem. Int. Ed. Eng. 1966, 5, 385-415, 511];
17. (a) Cahn, R.S.; Ingold, C.K.; Prelog, V. Angew. Chem. 1966, 78, 413-447 [Angew. Chem. Int. Ed. Eng. 1966, 5, 385-415, 511];
18. (b) Prelog, V.; Helmchen, G., Angew. Chem. 1982, 94, 614-631 [Angew. Chem. Int.. Ed. Eng. 1982, 21, 567-583;
19. (b) Prelog, V.; Helmchen, G., Angew. Chem. 1982, 94, 614-631 [Angew. Chem. Int.. Ed. Eng. 1982, 21, 567-583;
20. (c) Seebach, D.; Prelog, V., Angew. Chem. 1982, 94, 696-702 [Angew. Chem. Int. Ed. Eng. 1982, 21, 654-660], and citations therein.
21. (c) Seebach, D.; Prelog, V., Angew. Chem. 1982, 94, 696-702 [Angew. Chem. Int. Ed. Eng. 1982, 21, 654-660], and citations therein.
22. Mata, P.; Lobo, A.M.; Marshal, C.; Johnson, A.P. Tetrahedron: Asymmetry, 1993, 4, 657-668.
23. Dodziuk, H.; Mirowicz, M. Tetrahedron: Asymmetry, 1990, 1, 171-186.
24. Custer, R.H. Match, 1986, 213-31.
25. Morgan, H. J. Chem Doc, 1965, 5, 107-113.
26. Cieplak, T., Beilstein Institut, REGISTRY II, Internal Communication, 1992.
27. Wisniewski J.L.: "Nomenclature: Automatic Generation and Conversion". In Encyclopedia of Computational Chemistry, P. von Rague Schleyer (Editor-in-Chief), N.L. Allinger, T. Clark, J. Gesteiger, P.A. Kollman, H. F. Schaefer III, P.R. Schreiner (Eds.), John Wiley & Sons Ltd.: Chichester, U.K. 1998, Volume 3.
28. Rohbeck, H.G., "Representation of Structure Description Arranged Lineary", in Software Development in Chemistry 5, Gmeling, J. Ed.; Springer-Verlag: Berlin, Heidelberg, 1991, pp. 49-58
29. Dalby, A.; Nourse, J.G.; Hounshell, W.D.; Gushurst, A.K.I.; Grier, D.L.; Leland, B.A.; Laufer, J. J. Chem. Inf. Comp. Sci., 1992, 32, 244-255.
30. Rohde, B., "Represenation and Manipulation of Stereochemistry", in Encyclopedia of Computational Chemistry, P. von Rague Schleyer (Editor-in-Chief), N.L. Allinger; T. Clark; J. Gesteiger; P.A. Kollman; H. F. Schaefer III; P.R. Schreiner (Eds.), John Wiley & Sons Ltd.: Chichester, U.K. 1998, Volume 3.
31. Polton, D.J. Online Review, 1982, 6, 235-242.
32. Staggenborg, L.M.: "Stereochemistry in the CAS Registry File Chemical Abstracts Service", in Recent Advances in Chemical Information, Colier, H. Ed., Royal Society of Chemistry: Cambridge, U.K. 1993, 89-112.
33. Basic Terminology of Stereochemistry, Draft 8, (November 1992), Joint Working Party on Stereochemical Terminology, IUPAC (Draft available from the authors)