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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
12402003
ClassyFire: automated chemical classification with a comprehensive, computable taxonomy
Y Djoumbou Feunang, R Eisner, C Knox, L Chepelev, J Hastings, ...
Journal of cheminformatics 8, 1-20, 2016
12072016
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
10552016
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
7202012
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
6942012
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
5762006
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
4962006
Toward interoperable bioscience data
SA Sansone, P Rocca-Serra, D Field, E Maguire, C Taylor, O Hofmann, ...
Nature genetics 44 (2), 121-126, 2012
4952012
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, 1-19, 2017
4902017
Review on natural products databases: where to find data in 2020
M Sorokina, C Steinbeck
Journal of cheminformatics 12 (1), 20, 2020
4432020
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
4402013
COCONUT online: collection of open natural products database
M Sorokina, P Merseburger, K Rajan, MA Yirik, C Steinbeck
Journal of Cheminformatics 13 (1), 2, 2021
4372021
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
3932010
Navigating freely-available software tools for metabolomics analysis
R Spicer, RM Salek, P Moreno, D Cañueto, C Steinbeck
Metabolomics 13, 1-16, 2017
2592017
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
1982003
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
1942016
The LOTUS initiative for open knowledge management in natural products research
A Rutz, M Sorokina, J Galgonek, D Mietchen, E Willighagen, A Gaudry, ...
Elife 11, e70780, 2022
1872022
Discovering and linking public omics data sets using the Omics Discovery Index
Y Perez-Riverol, M Bai, F da Veiga Leprevost, S Squizzato, YM Park, ...
Nature biotechnology 35 (5), 406-409, 2017
1862017
KNIME-CDK: Workflow-driven cheminformatics
S Beisken, T Meinl, B Wiswedel, LF de Figueiredo, M Berthold, ...
BMC bioinformatics 14, 1-4, 2013
1822013
Recommendations and standardization of biomarker quantification using NMR-based metabolomics with particular focus on urinary analysis
AH Emwas, R Roy, RT McKay, D Ryan, L Brennan, L Tenori, C Luchinat, ...
Journal of proteome research 15 (2), 360-373, 2016
1722016
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