Numbering and Constitutional Symmetry

Brammer, D. Zhao, F. T. Ladipo, and J. Braddock-Wilking, Acta Crystallogr., Sect. B, 1995, 51, 632-640. 

Dunitz, X-ray Analysis and the Structure of Organic Molecules , Cornell University Press, London, 1979. 

Jeffrey and W. Saenger, Hydrogen Bonding in Biological Systems , Springer-Verlag, Berlin, 1991. 

Desiraju, Crystal Engineering The Design of Organic Solids , Elsevier, Amsterdam, 1989. 

21 Hash Codes for Molecular Structure Description and Identification 

---

Jochum, C. and Gasteiger, J. (1977). Canonical Numbering and Constitutional Symmetry. J.Chem.Inf.Comput.ScL, 17,113-117. 

Ivanciuc, O. (2003b) Canonical numbering and constitutional symmetry, in Handbook of Chemoinformatics, Vol. 1 (ed. J. Gasteiger), Wdey-VCH Verlag GmbH, Weinheim, Germany, pp. 139-160. 

See, for example, M. Razinger, K. Balasubramanian, and M. E. Munk,/. Chem. Inf. Comput. Sci., 33, 197 (1993). Graph Automorphism Perception Algorithms in Computer-Enhanced Structure Elucidation. C. Jochum and J. Gasteiger, J. Chem. Inf. Comput. Sci., 17, 113 (1977). Canonical Numbering and Constitutional Symmetry. See also Ref. 7... 

Canonical Numbering and Constitutional Symmetry Combinatorial Chemistry De Novo Ligand Design Diversity of Chemical Libraries Graph Theory in Chemistry Symmetry in Chemistry. 

See Canonical Numbering and Constitutional Symmetry and Graph Theory in Chemistry. 

Canonical Numbering and Constitutional Symmetry Chemical Abstracts Service Information System Graph Theory in Chemistry Inorganic Three-dimensional Structure Databases Polymers Structural Representation Standard Exchange Formats for Spectral Data Structure and Substructure Searching Structure Databases Structure Representation Three-dimensional Structure Generation Automation Three-dimensional Structure Searching. 

An encoding of a molecular structure based on its connection table, which represents only the constitution of a molecule without consideration of atom coordinates, bond lengths, or bond angles. See Canonical Numbering and Constitutional Symmetry Graph Theory in Chemistry and Structure Representation. 

---