Dendral and Congen
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Description: 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.
Package: areas/reasonng/chem/congen/ CMU Artificial Intelligence Repository DENDRAL and CONGEN: Molecular Structure Elucidation in Organic Chemistry The DENDRAL Project was an application of computer science to the problem of molecular structure elucidation in organic chemistry: the determination of the topological structure of organic compounds from indirect observations of these compounds with the empirical procedures of modern chemistry such as mass spectrometry. This problem is important because the chemical and physical properties of compounds are determined not just by their constituent atoms, but by the arrangement of these atoms as well. "DENDRAL" is the name of the research project, which was conducted at Stanford University from 1965-1980, under Joshua Lederberg, Edward Feigenbaum, Bruce Buchanan, and Carl Djerassi as principal investigators. "DENDRAL" is also the name of the programs produced by the project. DENDRAL originally stood for DENDRitic ALgorithm, a procedure for exhaustively and nonredundantly enumerating all the topologically distinct arrangements of any given set of atoms, consistent with the rules of chemical valence. The CONGEN program, the CONstrained GENerator, is one of the most important programs resulting from this research and embodies the general (acyclic and cyclic) generation algorithm in a system that allows a chemist to constrain its enumeration in a variety of ways. CONGEN is written in BCPL and is being made available to interested researchers as is, without any warranty or support.
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last updated: 16-Sep-2010