Christoph Steinbeck
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The Chemistry Development Kit (CDK): An open-source Java library for chemo-and bioinformatics
C Steinbeck, Y Han, S Kuhn, O Horlacher, E Luttmann, E Willighagen
Journal of chemical information and computer sciences 43 (2), 493-500, 2003
The ChEBI reference database and ontology for biologically relevant chemistry: enhancements for 2013
J Hastings, P de Matos, A Dekker, M Ennis, B Harsha, N Kale, ...
Nucleic Acids Research, 2012
MetaboLights—an open-access general-purpose repository for metabolomics studies and associated meta-data
K Haug, RM Salek, P Conesa, J Hastings, P de Matos, M Rijnbeek, ...
Nucleic Acids Research, 2012
Recent developments of the chemistry development kit (CDK)-an open-source java library for chemo-and bioinformatics
C Steinbeck, C Hoppe, S Kuhn, M Floris, R Guha, EL Willighagen
Current pharmaceutical design 12 (17), 2111-2120, 2006
The Blue Obelisk—interoperability in chemical informatics
R Guha, MT Howard, GR Hutchison, P Murray-Rust, H Rzepa, ...
Journal of chemical information and modeling 46 (3), 991-998, 2006
ChEBI in 2016: Improved services and an expanding collection of metabolites
J Hastings, G Owen, A Dekker, M Ennis, N Kale, V Muthukrishnan, ...
Nucleic acids research 44 (D1), D1214-D1219, 2016
Toward interoperable bioscience data
SA Sansone, P Rocca-Serra, D Field, E Maguire, C Taylor, O Hofmann, ...
Nature genetics 44 (2), 121-126, 2012
ClassyFire: automated chemical classification with a comprehensive, computable taxonomy
YD Feunang, R Eisner, C Knox, L Chepelev, J Hastings, G Owen, E Fahy, ...
Journal of cheminformatics 8 (1), 1-20, 2016
Chemical entities of biological interest: an update
P De Matos, R Alcántara, A Dekker, M Ennis, J Hastings, K Haug, I Spiteri, ...
Nucleic acids research 38 (suppl_1), D249-D254, 2010
The role of reporting standards for metabolite annotation and identification in metabolomic studies
RM Salek, C Steinbeck, MR Viant, R Goodacre, WB Dunn
GigaScience 2 (1), 2047-217X-2-13, 2013
The Chemistry Development Kit (CDK) v2. 0: atom typing, depiction, molecular formulas, and substructure searching
EL Willighagen, JW Mayfield, J Alvarsson, A Berg, L Carlsson, ...
Journal of cheminformatics 9 (1), 1-19, 2017
Navigating freely-available software tools for metabolomics analysis
R Spicer, RM Salek, P Moreno, D Cañueto, C Steinbeck
Metabolomics 13 (9), 1-16, 2017
NMRShiftDB constructing a free chemical information system with open-source components
C Steinbeck, S Krause, S Kuhn
Journal of chemical information and computer sciences 43 (6), 1733-1739, 2003
Bioclipse: an open source workbench for chemo-and bioinformatics
O Spjuth, T Helmus, EL Willighagen, S Kuhn, M Eklund, J Wagener, ...
BMC bioinformatics 8 (1), 1-10, 2007
MetaboLights: an open‐access database repository for metabolomics data
NS Kale, K Haug, P Conesa, K Jayseelan, P Moreno, P Rocca‐Serra, ...
Current protocols in bioinformatics 53 (1), 14.13. 1-14.13. 18, 2016
KNIME-CDK: Workflow-driven cheminformatics
S Beisken, T Meinl, B Wiswedel, LF de Figueiredo, M Berthold, ...
BMC bioinformatics 14 (1), 1-4, 2013
Building blocks for automated elucidation of metabolites: Machine learning methods for NMR prediction
S Kuhn, B Egert, S Neumann, C Steinbeck
BMC bioinformatics 9 (1), 1-19, 2008
NMRShiftDB–compound identification and structure elucidation support through a free community-built web database
C Steinbeck, S Kuhn
Phytochemistry 65 (19), 2711-2717, 2004
The mzTab data exchange format: communicating mass-spectrometry-based proteomics and metabolomics experimental results to a wider audience
J Griss, AR Jones, T Sachsenberg, M Walzer, L Gatto, J Hartler, ...
Molecular & Cellular Proteomics 13 (10), 2765-2775, 2014
Recent developments in automated structure elucidation of natural products
C Steinbeck
Natural product reports 21 (4), 512-518, 2004
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