Dendral and Congen - http://www.cs.cmu.edu/afs/cs/project/ai-repository/ai/areas/reasonng/chem/congen/0.html
Developed in 1980, The DENDRAL Project dealt with analysis of molecular structure in organic chemistry. The chemical and physical properties of compounds are determined not just by their constituent atoms, but by the arrangement of these atoms as well. The CONGEN program implements the general (acyclic and cyclic) generation algorithm in a system that allows a chemist to constrain its enumeration in a variety of ways. |