Dendral - a Computer Program for Generating and Filtering Chemical Structures

摘要

A computer program was written which can generate all the structural isomers of a chemical composition. The generated structures are inspected for forbidden substructures in order to eliminate structures which are chemically impossible from the output. In addition, the program contains heuristics for determining the most plausible structures, for utilizing supplementary data, and for interrogating the on-line user as to desired options and procedures. The program incorporates a memory so that past experiences are utilized in later work. (Author)