Institution: Stanford University, Department of Computer Science

Title: An algorithm for the construction of the graphs of organic molecules.

Author: Brown, Harold

Author: Masinter, Larry M.

Date: May 1973

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.

http://i.stanford.edu/pub/cstr/reports/cs/tr/73/361/CS-TR-73-361.pdf