APPLICATIONS OF ARTIFICIAL INTELLIGENCE FOR CHEMICAL INFERENCE .I. NUMBER OF POSSIBLE ORGANIC COMPOUNDS . ACYCLIC STRUCTURES CONTAINING C H O AND N

The use of the computer program dendral in constructing the total number of possible acyclic structures of C, H, N, and O is described. Those structures containing either chemical absurdities or undesired functional groups are not constructed if these substructures are explicitly listed. Conversely, if it is desired to restrict the output to any functional group(s) then this can be accomplished. Examples of the linear notation used are given. Semilog plots of total numbers of isomers vs. carbon content for selected compositions summarize the results. Some broader implications of the program are discussed which forms the basis for the computer-aided interpretation of mass spectra to be reported2 in subsequent articles from our laboratories. © 1969, American Chemical Society. All rights reserved.