Abstract
We describe several computer programs developed in our laboratory as aids in the determination of unknown molecular structures. These programs include CONGEN [1], for determination of all plausible structural candidates; REACT [2, 3], for simulation of sequences of chemical reactions; and STRUCC, for evaluating candidates and planning new experiments. We stress the importance of symbiosis between chemist and computer, the combination building on their respective strengths to increase the speed and accuracy of structural assignments.
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For information on access to CONGEN at Stanford or on obtaining a version suitable for export to other computer systems, please contact the authors.
Stereoisomers which differ in conformation but not configuration, e.g., the two possible forms of hexahelicene and certain molecules with restricted rotation, and molecules which interconvert by passing bonds through bonds, e.g., catenaries, are not treated by our method. In addition no account is taken of the stability of a potential stereoisomer.
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An alternative and more efficient way to specify this problem would be to enlarge the superatom IN by including the CH2 group. This is representative of the fact that there are frequently several different ways to express a structural problem to CON- GEN all of which will eventually yield equivalent results.
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This paper was first presented on September 19, 1978 in the form of a special symposium lecture at the 11th IUPAC Symposium on the Chemistry of Natural Products, Golden Sands, Bulgaria.
We wish to thank the National Institute of Health (RR-00612, GM20832 and GM06840) for their generous financial support for our research and for their support (RR-00875 SUMEX) of the SUMEX computer resource on which the programs are available via nationwide computer networks.
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Djerassi, C., Smith, D.H. & Varkony, T.H. A novel role of computers in the natural products field. Naturwissenschaften 66, 9–21 (1979). https://doi.org/10.1007/BF00369350
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DOI: https://doi.org/10.1007/BF00369350