| 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 | 1070 | 2003 |
| 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 | 522 | 2006 |
| 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 | 286 | 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 | 149 | 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 | 147 | 2007 |
| 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 | 123 | 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 | 121 | 2004 |
| Bioclipse 2: A scriptable integration platform for the life sciences O Spjuth, J Alvarsson, A Berg, M Eklund, S Kuhn, C Mäsak, G Torrance, ... BMC bioinformatics 10 (1), 1-5, 2009 | 69 | 2009 |
| Facilitating quality control for spectra assignments of small organic molecules: nmrshiftdb2–a free in‐house NMR database with integrated LIMS for academic service laboratories S Kuhn, NE Schlörer Magnetic Resonance in Chemistry 53 (8), 582-589, 2015 | 65 | 2015 |
| NMReDATA, a standard to report the NMR assignment and parameters of organic compounds M Pupier, JM Nuzillard, J Wist, NE Schlörer, S Kuhn, M Erdelyi, ... Magnetic Resonance in Chemistry 56 (8), 703-715, 2018 | 61 | 2018 |
| Rapid prediction of NMR spectral properties with quantified uncertainty E Jonas, S Kuhn Journal of cheminformatics 11 (1), 1-7, 2019 | 47 | 2019 |
| Chemical markup, XML, and the world wide web. 7. CMLSpect, an XML vocabulary for spectral data S Kuhn, T Helmus, RJ Lancashire, P Murray-Rust, HS Rzepa, ... Journal of chemical information and modeling 47 (6), 2015-2034, 2007 | 46 | 2007 |
| The Chemistry Development Kit (CDK) v2. 0: atom typing, depiction, molecular formulas, and substructure searching. J Cheminform 9 (1): 33 EL Willighagen, JW Mayfield, J Alvarsson, A Berg, L Carlsson, ... doi. org/10.1186/s1332, 1-017, 2017 | 33 | 2017 |
| A calculus for local reversibility S Kuhn, I Ulidowski International Conference on Reversible Computation, 20-35, 2016 | 29 | 2016 |
| Local reversibility and the Calculus of Covalent Bonding S Kuhn University Of Leicester, 2019 | 19 | 2019 |
| Local reversibility in a calculus of covalent bonding S Kuhn, I Ulidowski Science of Computer Programming 151, 18-47, 2018 | 19 | 2018 |
| Evolving deep learning convolutional neural networks for early COVID-19 detection in chest X-ray images M Khishe, F Caraffini, S Kuhn Mathematics 9 (9), 1002, 2021 | 18 | 2021 |
| An integrated approach for mixture analysis using MS and NMR techniques S Kuhn, S Colreavy-Donnelly, JS de Souza, RM Borges Faraday Discussions 218, 339-353, 2019 | 17 | 2019 |
| The C6H6 NMR repository: an integral solution to control the flow of your data from the magnet to the public L Patiny, M Zasso, D Kostro, A Bernal, AM Castillo, A Bolaños, ... Magnetic Resonance in Chemistry 56 (6), 520-528, 2018 | 17 | 2018 |
| Reversibility in chemical reactions S Kuhn, B Aman, G Ciobanu, A Philippou, K Psara, I Ulidowski International Conference on Reversible Computation, 151-176, 2020 | 14 | 2020 |
Simon Colreavy-DonnellyLecturer, University of LimerickVerified email at ul.ie
