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jCompoundMapper: An open source Java library and command-line tool for chemical fingerprints

BACKGROUND: The decomposition of a chemical graph is a convenient approach to encode information of the corresponding organic compound. While several commercial toolkits exist to encode molecules as so-called fingerprints, only a few open source implementations are available. The aim of this work is...

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Autors principals: Hinselmann, Georg, Rosenbaum, Lars, Jahn, Andreas, Fechner, Nikolas, Zell, Andreas
Format: Artigo
Idioma:Inglês
Publicat: BioMed Central 2011
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Accés en línia:https://ncbi.nlm.nih.gov/pmc/articles/PMC3033338/
https://ncbi.nlm.nih.gov/pubmed/21219648
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1186/1758-2946-3-3
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