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Unique description of chemical structures based on hierarchically ordered extended connectivities (HOC procedures). III. Topological, chemical, and stereochemical coding of molecular structure
Author(s) -
Balaban Alexandru T.,
Mekenyan Ovanes,
Bonchev Danail
Publication year - 1985
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540060608
Subject(s) - topology (electrical circuits) , basis (linear algebra) , coding (social sciences) , computer science , molecular graph , code (set theory) , representation (politics) , graph , theoretical computer science , mathematics , combinatorics , statistics , geometry , set (abstract data type) , politics , political science , law , programming language
A topological code is devised on the basis of the unique topological representation of the molecule described in the preceding two parts of this series. 1 By adding to the topological code additional chemical information on atoms and/or bonds, as well as stereochemical information, a chemical and respectively stereochemical code (SHOC) are also constructed. The advantages of the new linear codes are that they are convention‐free codes, preserving the symmetry of molecular graph, and easily implemented either manually or by means of computer programs. By concentrating all topological, chemical, and stereochemical information, our code (SHOC) is more compact and more general than the codes based on several separate lists.