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

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)

Document Details

Document Type
Technical Report
Publication Date
May 01, 1973
Accession Number
AD0764273

Entities

People

  • Harold Brown
  • Larry Masinter

Organizations

  • Stanford University

Tags

Communities of Interest

  • Engineered Resilient Systems

DTIC Thesaurus Topics

  • Algorithms
  • Computers
  • Construction
  • Molecules
  • Organic Compounds
  • Sequences

Fields of Study

  • Computer science

Readers

  • Graph Algorithms and Convex Optimization.
  • Materials Science and Engineering.