An Algorithm for the Construction of the Graphs of Organic Molecules

摘要

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)