Applications of artificial intelligence for chemical inference. V. An approach to the computer generation of cyclic structures. Differentiation between all the possible isomeric ketones of compositon C6H10O

Sheikh, Younus M.; Buchs, Armand; Delfino, Allan B.; Schroll, Gustav; Duffield, Alan M.; Djerassi, Carl; Buchanan, B.G.; Sutherland, G.L.; Feigenbaum, E.A.; Lederberg, J.

doi:10.1002/oms.1210040150

Scientific article

English

Applications of artificial intelligence for chemical inference. V. An approach to the computer generation of cyclic structures. Differentiation between all the possible isomeric ketones of compositon C₆H₁₀O

ContributorsSheikh, Younus M.; Buchs, Armand; Delfino, Allan B.; Schroll, Gustav; Duffield, Alan M.; Djerassi, Carl; Buchanan, B.G.; Sutherland, G.L.; Feigenbaum, E.A.; Lederberg, J.

Published inOrganic mass spectrometry, vol. 4, no. S1, p. 493-501

Publication date1970

Abstract

The computer program DENDRAL has been modified so as to include cyclic structures for the first time. As a result a list of all the possible isomers (linear and cyclic) of selected compositions can now be generated. The number of cyclic structures exceeds that of the linear molecules for a given composition. A method, based on their physical properties (i.r., n.m.r. and mass spectra), for the identification of each of the 27 possible ketones (exclusive of 5 cyclopropanones) of composition C₆H₁₀O is described.

Affiliation

Faculté des sciences / Section de chimie et biochimie / Département de chimie physique

Citation (ISO format)

SHEIKH, Younus M. et al. Applications of artificial intelligence for chemical inference. V. An approach to the computer generation of cyclic structures. Differentiation between all the possible isomeric ketones of compositon C6H10O. In: Organic mass spectrometry, 1970, vol. 4, n° S1, p. 493–501. doi: 10.1002/oms.1210040150

Article (Published version)

Identifiers

PID : unige:178656
DOI : 10.1002/oms.1210040150

Commercial URLhttps://onlinelibrary.wiley.com/doi/10.1002/oms.1210040150

ISSN of the journal0030-493X

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Applications of artificial intelligence for chemical inference. V. An approach to the computer generation of cyclic structures. Differentiation between all the possible isomeric ketones of compositon C6H10O

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Applications of artificial intelligence for chemical inference. V. An approach to the computer generation of cyclic structures. Differentiation between all the possible isomeric ketones of compositon C₆H₁₀O