scholarly article | Q13442814 |
P8978 | DBLP publication ID | journals/bmcbi/BeiskenMWFBS13 |
P6179 | Dimensions Publication ID | 1020233619 |
P356 | DOI | 10.1186/1471-2105-14-257 |
P3181 | OpenCitations bibliographic resource ID | 2874508 |
P932 | PMC publication ID | 3765822 |
P698 | PubMed publication ID | 24103053 |
P5875 | ResearchGate publication ID | 257532727 |
P50 | author | Christoph Steinbeck | Q5111731 |
Thorsten Meinl | Q64869606 | ||
Luís F de Figueiredo | Q37611344 | ||
Michael Berthold | Q38174461 | ||
Stephan Beisken | Q38174474 | ||
P2093 | author name string | Bernd Wiswedel | |
P2860 | cites work | Open Babel: An open chemical toolbox | Q21198766 |
Scientific workflow systems: Pipeline Pilot and KNIME | Q24621331 | ||
Chemical Name to Structure: OPSIN, an Open Source Solution | Q26481104 | ||
The Chemistry Development Kit (CDK): an open-source Java library for Chemo- and Bioinformatics | Q27061829 | ||
JChemPaint - Using the Collaborative Forces of the Internet to Develop a Free Editor for 2D Chemical Structures | Q27093381 | ||
Chemical Markup, XML, and the World Wide Web. 7. CMLSpect, an XML Vocabulary for Spectral Data | Q27134700 | ||
myExperiment: a repository and social network for the sharing of bioinformatics workflows | Q28283335 | ||
The ChEBI reference database and ontology for biologically relevant chemistry: enhancements for 2013 | Q28710191 | ||
Visual characterization and diversity quantification of chemical libraries: 1. creation of delimited reference chemical subspaces | Q33962362 | ||
Extending KNIME for next-generation sequencing data analysis | Q34004572 | ||
Knime4Bio: a set of custom nodes for the interpretation of next-generation sequencing data with KNIME. | Q34044769 | ||
A graph-based approach for designing extensible pipelines | Q34334304 | ||
HiTSEE KNIME: a visualization tool for hit selection and analysis in high-throughput screening experiments for the KNIME platform | Q42140339 | ||
P275 | copyright license | Creative Commons Attribution 2.0 Generic | Q19125117 |
P6216 | copyright status | copyrighted | Q50423863 |
P433 | issue | 1 | |
P407 | language of work or name | English | Q1860 |
P921 | main subject | workflow | Q627335 |
KNIME | Q639194 | ||
cheminformatics | Q910164 | ||
Chemistry Development Kit | Q2383032 | ||
P304 | page(s) | 257 | |
P577 | publication date | 2013-01-01 | |
P1433 | published in | BMC Bioinformatics | Q4835939 |
P1476 | title | KNIME-CDK: Workflow-driven cheminformatics | |
P478 | volume | 14 |
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