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Theoretical and Computational Chemistry Series
Knowledge-based Expert Systems in Chemistry: Artificial Intelligence in Decision Making
Hardback ISBN:
978-1-78801-471-7
PDF ISBN:
978-1-78801-618-6
EPUB ISBN:
978-1-78801-742-8
Special Collection:
2019 ebook collection
No. of Pages:
284
Publication date:
07 Feb 2019
Book Chapter
Chapter 7: Structure, Substructure and Superstructure Searching
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Published:07 Feb 2019
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Special Collection: 2019 ebook collection
Citation
Knowledge-based Expert Systems in Chemistry: Artificial Intelligence in Decision Making, The Royal Society of Chemistry, 2nd edn, 2019, ch. 7, pp. 84-107.
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Some of the technical essentials for searching based on chemical structures are described, including algorithms for generating unique identifiers for chemical structures, and techniques such as atom-by-atom mapping and set reduction.
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