Accession Number : AD0764273

Title :   An Algorithm for the Construction of the Graphs of Organic Molecules,

Corporate Author : STANFORD UNIV CALIF DEPT OF COMPUTER SCIENCE

Personal Author(s) : Brown,Harold ; Masinter,Larry

Report Date : MAY 1973

Pagination or Media Count : 27

Abstract : A description and a formal proof of an efficient computer implemented algorithm for the construction of graphs is presented. This algorithm, which is part of a program for the automated analysis of organic compounds, constructs all of the non-isomorphic, connected multi-graphs based on a given degree sequence of nodes and which arise from a relatively small 'catolog' of certain canonical graphs. For the graphs of the more common organic molecules, a catolog of most of the canonical graphs is known, and the algorithm can produce all of the distinct valence isomers of these organic molecules. (Author)

Descriptors :   (*MOLECULAR STRUCTURE, *COMPUTER PROGRAMMING), ALGORITHMS, GRAPHICS, MATHEMATICAL LOGIC, THEOREMS

Subject Categories : Computer Programming and Software
      Computer Hardware
      Atomic and Molecular Physics and Spectroscopy

Distribution Statement : APPROVED FOR PUBLIC RELEASE