Graph Theoretical Approach to Recognition of Structural Similarity in Molecules

Structurally related systems are identified using a comparison of selected graph invariants, representing partial skeletons. Path enumerations and numbers preserve important structural elements. The technique is practical only for very small structures, as all the self-avoiding paths are enumerated....

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Bibliographic Details
Published inJournal of chemical information and computer sciences Vol. 19; no. 1; pp. 31 - 37
Main Authors Randić, Milan, Wilkins, Charles L
Format Journal Article
LanguageEnglish
Published American Chemical Society 01.02.1979
Subjects
Chemical structures
Chemistry
Computerised information retrieval
Computerized information storage and retrieval
Computerized subject indexing
Fragment coding
Graphs
Information storage and retrieval
Information work
Organic chemistry
Searching
Strategies
Structures
Subject indexing
Substructures
Technical services
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Summary:Structurally related systems are identified using a comparison of selected graph invariants, representing partial skeletons. Path enumerations and numbers preserve important structural elements. The technique is practical only for very small structures, as all the self-avoiding paths are enumerated. Specific molecular path codes are the truncation of atom path codes, used to compare atomic properties, and the combination of atom codes into a single sequence of path numbers for a molecule, to act as a descriptor of the bonds in the system.
Bibliography:istex:A0C73E2F88C6601106027CC0CD7CD13722E90CCA
ark:/67375/TPS-GQX53P17-5
ObjectType-Article-1
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ISSN:0095-2338
1520-5142
DOI:10.1021/ci60017a009