Canonical numbering and coding of imaginary transition structures. A novel approach to the linear coding of individual organic reactions

The canonical numbering and coding of an imaginary transition structure (ITS) are described. The nodes of an ITS are partitioned partially into (pseudo) equivalent classes in light of 4 kinds of extended connectivities. Each of the nodes of the highest class is selected as a root, to which possible...

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Bibliographic Details
Published inJournal of chemical information and computer sciences Vol. 28; no. 3; pp. 128 - 137
Main Author Fujita, Shinsaku
Format Journal Article
LanguageEnglish
Published American Chemical Society 01.08.1988
Subjects
Chemical reactions
Computerised information retrieval
Computerized information storage and retrieval
Information storage and retrieval
Information work
Online information retrieval
Reactions
Searching
Subject indexing
Technical services
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ISSN0095-2338
1520-5142
DOI10.1021/ci00059a002

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Summary:The canonical numbering and coding of an imaginary transition structure (ITS) are described. The nodes of an ITS are partitioned partially into (pseudo) equivalent classes in light of 4 kinds of extended connectivities. Each of the nodes of the highest class is selected as a root, to which possible spanning trees are constructed. The nominated sets of canonical numbering are obtained from the respective spanning trees. Then the canonical code is obtained by comparing newly defined lists based on the sets of numbering. The concept of a reduced ITS is proposed. The canonical numbering and coding of the reduced ITS are also discussed. 00 Original abstract
Bibliography:ark:/67375/TPS-CM6GRF4X-F
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ISSN:0095-2338
1520-5142
DOI:10.1021/ci00059a002