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MET: a Java package for fast molecule equivalence testing

An important task in cheminformatics is to test whether two molecules are equivalent with respect to their 2D structure. Mathematically, this amounts to solving the graph isomorphism problem for labelled graphs. In this paper, we present an approach which exploits chemical properties and the local n...

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Detalles Bibliográficos
Autores principales: Schüler, Jördis-Ann, Rechner, Steffen, Müller-Hannemann, Matthias
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2020
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7745470/
https://www.ncbi.nlm.nih.gov/pubmed/33334379
http://dx.doi.org/10.1186/s13321-020-00480-1

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