The role of the computer in the practice of organic chemistry has been
firmly established over the past decade. Its uses as a large scale
information storage and retrieval device in chemistry have been too
numerous to mention. More recently, the applicability of computers to
the problem of discovering valid and reasonable synthesis routes for
organic molecules has been demonstrated. This has been both as an
adjunct to the 1 chemist in the on-line interactive mode,2,3 and also as
a wholly computer-directed system seeking to simulate the intelligent
prob- 4 lem-solving activity of the human organic synthetic chemist.,5
In all of these computer applications to organic chemistry, it has been
necessary to devise some computer-compatible repres- tation of an
organic molecule that is both canonical and c- venient for table
look-ups. This is in order that entities that have been constructed at
different times under different circumstances can be identified and
classified, with identical molecules being recognized as such even if
their connection matrices list the elements of the molecule in different
orders. E. J. Corey and W. T. Wipke, Science, 166, 178 (1969). 2 E. J.
Corey, W. T. Wipke, R. D. Cramer III and W. J. Howe, J. Americ. Chern.
Soc., 94, 421 (1972) and 431 (1972). 3 E. J. Corey, R. D. Cramer III and
W. J. Howe, . Americ. Chern. Soc., 94, 440 (1972). 4 H. L. Gelernter, N.
S. Sridharan and A. J.