KNIME-CDK: Workflow-driven cheminformatics

BACKGROUND: Cheminformaticians have to routinely process and analyse libraries of small molecules. Among other things, that includes the standardization of molecules, calculation of various descriptors, visualisation of molecular structures, and downstream analysis. For this purpose, scientific work...

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Autores principales: Beisken, Stephan, Meinl, Thorsten, Wiswedel, Bernd, de Figueiredo, Luis F, Berthold, Michael, Steinbeck, Christoph
Formato: Artigo
Lenguaje:Inglês
Publicado: BioMed Central 2013
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Software
Acceso en línea:https://ncbi.nlm.nih.gov/pmc/articles/PMC3765822/
https://ncbi.nlm.nih.gov/pubmed/24103053
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1186/1471-2105-14-257
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