Applications of artificial intelligence for chemical inference—V. An approach to the computer generation of cyclic structures. Differentiation between all the possible isomeric ketones of compositon C6H10O

Abstract

The computer program DENDRAL has been modified so as to include cyclic structures for the first time. As a result a list of all the possible isomers (linear and cyclic) of selected compositions can now be generated. The number of cyclic structures exceeds that of the linear molecules for a given composition. A method, based on their physical properties (i.r., n.m.r. and mass spectra), for the identification of each of the 27 possible ketones (exclusive of 5 cyclopropanones) of composition C6H10O is described.