A dynamic programming algorithm for generating chemical isomers based on frequency vectors

We propose a dynamic programming algorithm that generates chemical isomers of a given chemical compound with cycles. We represent a chemical compound as a chemical graph and define its feature vector based on graph-theoretical descriptors. Our descriptors mainly consist of the occurrence of “edge-co...

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Bibliographic Details

Published in:	Scientific reports Vol. 15; no. 1; pp. 22214 - 30
Main Authors:	Ido, Ryota, Azam, Naveed Ahmed, Zhu, Jianshen, Nagamochi, Hiroshi, Akutsu, Tatsuya
Format:	Journal Article
Language:	English
Published:	London Nature Publishing Group UK 01.07.2025 Nature Portfolio
Subjects:	631/114 639/705/117 Dynamic Programming Enumeration of Graphs Humanities and Social Sciences Molecular Design multidisciplinary Science Science (multidisciplinary) Dynamic Programming Molecular Design Enumeration of Graphs
ISSN:	2045-2322, 2045-2322
Online Access:	Get full text
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