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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Autori principali: Beisken, Stephan, Meinl, Thorsten, Wiswedel, Bernd, de Figueiredo, Luis F, Berthold, Michael, Steinbeck, Christoph
Natura: Artigo
Lingua:Inglês
Pubblicazione: BioMed Central 2013
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Software
Accesso online: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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