Automatic mapping of atoms across both simple and complex chemical reactions

Wojciech Jaworski; Sara Szymkuć; Barbara Mikulak-Klucznik; Krzysztof Piecuch; Tomasz Klucznik; Michał Kaźmierowski; Jan Rydzewski; Anna Gambin; Bartosz A. Grzybowski

doi:10.1038/s41467-019-09440-2

Nature Communications (Mar 2019)

Automatic mapping of atoms across both simple and complex chemical reactions

Wojciech Jaworski,
Sara Szymkuć,
Barbara Mikulak-Klucznik,
Krzysztof Piecuch,
Tomasz Klucznik,
Michał Kaźmierowski,
Jan Rydzewski,
Anna Gambin,
Bartosz A. Grzybowski

Affiliations

Wojciech Jaworski: Faculty of Mathematics, Informatics and Mechanics, University of Warsaw
Sara Szymkuć: Institute of Organic Chemistry, Polish Academy of Sciences
Barbara Mikulak-Klucznik: Institute of Organic Chemistry, Polish Academy of Sciences
Krzysztof Piecuch: Faculty of Mathematics, Informatics and Mechanics, University of Warsaw
Tomasz Klucznik: Institute of Organic Chemistry, Polish Academy of Sciences
Michał Kaźmierowski: Faculty of Mathematics, Informatics and Mechanics, University of Warsaw
Jan Rydzewski: Faculty of Mathematics, Informatics and Mechanics, University of Warsaw
Anna Gambin: Faculty of Mathematics, Informatics and Mechanics, University of Warsaw
Bartosz A. Grzybowski: Institute of Organic Chemistry, Polish Academy of Sciences

DOI: https://doi.org/10.1038/s41467-019-09440-2
Journal volume & issue: Vol. 10, no. 1
pp. 1 – 11

Abstract

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Mapping atoms across chemical reactions represents a challenging computational task. Here the authors show via a combination of graph theory and combinatorics with expert chemical knowledge the possibility to map very complex organic reactions.

Published in Nature Communications

ISSN: 2041-1723 (Online)
Publisher: Nature Portfolio
Country of publisher: United Kingdom
LCC subjects: Science
Website: https://www.nature.com/ncomms/

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