Efficient enumeration of stereoisomers of tree structured molecules using dynamic programming

DOI10.1007/S10910-010-9789-9MaRDI QIDQ535320zbMATHOpenAlexFDO

Authors Tomoki Imada, Shunsuke Ota, Hiroshi Nagamochi, Tatsuya Akutsu

Publication date 11 May 2011

Published in Journal of Mathematical Chemistry (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1007/s10910-010-9789-9

zbMATH Keywords

stereoisomerschemical enumeration

Mathematics Subject Classification ID

Applications of graph theory (05C90) Trees (05C05) Dynamic programming (90C39) Molecular structure (graph-theoretic methods, methods of differential topology, etc.) (92E10)

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Cites work

• Kombinatorische Anzahlbestimmungen für Gruppen, Graphen und chemische Verbindungen
• On an algorithm of Zemlyachenko for subtree isomorphism
• The Enumeration of Locally Restricted Graphs (II)

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(10)

• scientific article; zbMATH DE number 5383188 (Why is no real title available?)
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• Enumerating Stereoisomers of Tree Structured Molecules Using Dynamic Programming
• Treelet kernel incorporating cyclic, stereo and inter pattern information in chemoinformatics
• scientific article; zbMATH DE number 5251307 (Why is no real title available?)
• COOMA: a components overlaid mining algorithm for enumerating connected subgraphs with common itemsets
• Enumeration and 3D representation of the stereo-isomers of alkane molecules
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• Unranking of small combinations from large sets
• Enumerating stereo-isomers of tree-like polyinositols

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