Computational chemical graph theory : characterization, enumeration, and generation of chemical structures by computer methods
Author(s)
Bibliographic Information
Computational chemical graph theory : characterization, enumeration, and generation of chemical structures by computer methods
（Ellis Horwood series in chemical computation, statistics, and information）
E. Horwood, 1991
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Description and Table of Contents
Description
Based on the authors own work, this book presents a computer-oriented method for the enumeration and generation of certain classes of chemical structures. Founded on the N-tuple representation of a chemical structure, mathematical proof of the generality and uniqueness of the N-tuple structure is given via the lexicographic order. The criterion of discrimination is the lexicographic maximum, and the authors discuss the acyclic and hexagonal structures. A critical review of the literature accompanies the text, which is well illustrated with block diagrams, computer programmes, and numerous tables containing useful numerical data for the classes of molecules considered.
Table of Contents
- Graph-theoretical concepts and definitions
- molecular codes
- enumeration and isomeric acyclic structures
- enumeration of polyhex systems
- enumeration of carcinogenic bay regions
- enumeration of aza-polygexes
- enumeration of Kekule Valence structures
- enumeration of 2-factors of planar polyhexes
- graph-theoretical indices
- the ID number.
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