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 C 6 H 10 O | Zendy

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

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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 C 6 H 10 O

Author(s) -

Sheikh Younus M.,

Buchs Armand,

Delfino Allan B.,

Schroll Gustav,

Duffield A. M.,

Djerassi Carl,

Buchanan B. G.,

Sutherland G. L.,

Feigenbaum E. A.,

Lederberg J.

Publication year - 1970

Publication title -

organic mass spectrometry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.475

H-Index - 121

eISSN - 1096-9888

pISSN - 0030-493X

DOI - 10.1002/oms.1210040150

Subject(s) - composition (language) , inference , identification (biology) , computer program , biological system , chemistry , computer science , algorithm , artificial intelligence , programming language , philosophy , linguistics , botany , biology

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 C 6 H 10 O is described.

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