Egon L. Willighagen

According to our database, Egon L. Willighagen authored at least 74 papers between 2003 and 2023.

Collaborative distances:

• Dijkstra number of four.
• Erdős number of three.

2023

Two years of explicit CiTO annotations.

Egon L. Willighagen

J. Cheminformatics, December, 2023

PSnpBind-ML: predicting the effect of binding site mutations on protein-ligand binding affinity.

Ammar Ammar, Rachel Cavill, Chris T. A. Evelo, Egon L. Willighagen

J. Cheminformatics, December, 2023

2022

Complex Portal 2022: new curation frontiers.

Birgit H. M. Meldal, Livia Perfetto, Colin W. Combe, Tiago Lubiana, João Vitor Ferreira Cavalcante, Hema Bye-A-Jee, Andra Waagmeester, Noemi del-Toro, Anjali Shrivastava, Elisabet Barrera, Edith D. Wong, Bernhard Mlecnik, Gabriela Bindea, Kalpana Panneerselvam, Egon L. Willighagen, Juri Rappsilber, Pablo Porras, Henning Hermjakob, Sandra E. Orchard

Nucleic Acids Res., 2022

Wikipedia on the CompTox Chemicals Dashboard: Connecting Resources to Enrich Public Chemical Data.

Gabriel Sinclair, Inthirany Thillainadarajah, Brian Meyer, Vicente Samano, Sakuntala Sivasupramaniam, Linda Adams, Egon L. Willighagen, Ann M. Richard, Martin Walker, Antony J. Williams

J. Chem. Inf. Model., 2022

CAS Common Chemistry in 2021: Expanding Access to Trusted Chemical Information for the Scientific Community.

Andrea Jacobs, Dustin Williams, Katherine Hickey, Nathan Patrick, Antony J. Williams, Stuart J. Chalk, Leah McEwen, Egon L. Willighagen, Martin Walker, Evan Bolton, Gabriel Sinclair, Adam Sanford

J. Chem. Inf. Model., 2022

European Registry of Materials: global, unique identifiers for (undisclosed) nanomaterials.

Jeaphianne P. M. van Rijn, Antreas Afantitis, Mustafa Culha, Maria Dusinska, Thomas E. Exner, Nina Jeliazkova, Eleonora Marta Longhin, Iseult Lynch, Georgia Melagraki, Penny Nymark, Anastasios G. Papadiamantis, David A. Winkler, Hulya Yilmaz, Egon L. Willighagen

J. Cheminformatics, 2022

PSnpBind: a database of mutated binding site protein-ligand complexes constructed using a multithreaded virtual screening workflow.

Ammar Ammar, Rachel Cavill, Chris T. A. Evelo, Egon L. Willighagen

J. Cheminformatics, 2022

2021

Ten simple rules for creating reusable pathway models for computational analysis and visualization.

Kristina Hanspers, Martina Kutmon, Susan L. Coort, Daniela Digles, Lauren J. Dupuis, Friederike Ehrhart, Finterly Hu, Elisson N. Lopes, Marvin Martens, Nhung Pham, Woosub Shin, Denise N. Slenter, Andra Waagmeester, Egon L. Willighagen, Laurent A. Winckers, Chris T. A. Evelo, Alexander R. Pico

PLoS Comput. Biol., 2021

WikiPathways: connecting communities.

Marvin Martens, Ammar Ammar, Anders Riutta, Andra Waagmeester, Denise N. Slenter, Kristina Hanspers, Ryan A. Miller, Daniela Digles, Elisson N. Lopes, Friederike Ehrhart, Lauren J. Dupuis, Laurent A. Winckers, Susan L. Coort, Egon L. Willighagen, Chris T. A. Evelo, Alexander R. Pico, Martina Kutmon

Nucleic Acids Res., 2021

Bacting: a next generation, command line version of Bioclipse.

Egon L. Willighagen

J. Open Source Softw., 2021

What is the role of cheminformatics in a pandemic?

Rajarshi Guha, Egon L. Willighagen, Barbara Zdrazil, Nina Jeliazkova

J. Cheminformatics, 2021

Reply to "FAIR chemical structure in the Journal of Cheminformatics".

Rajarshi Guha, Nina Jeliazkova, Egon L. Willighagen, Barbara Zdrazil

J. Cheminformatics, 2021

2020

Adoption of the Citation Typing Ontology by the Journal of Cheminformatics.

Egon L. Willighagen

J. Cheminformatics, 2020

Learning cheminformatics.

Rajarshi Guha, Egon L. Willighagen

J. Cheminformatics, 2020

FAIR Principles: Interpretations and Implementation Considerations.

Annika Jacobsen, Ricardo de Miranda Azevedo, Nick S. Juty, Dominique Batista, Simon J. Coles, Ronald Cornet, Mélanie Courtot, Mercè Crosas, Michel Dumontier, Chris T. A. Evelo, Carole A. Goble, Giancarlo Guizzardi, Karsten Kryger Hansen, Ali Hasnain, Kristina M. Hettne, Jaap Heringa, Rob W. W. Hooft, Melanie Imming, Keith G. Jeffery, Rajaram Kaliyaperumal, Martijn G. Kersloot, Christine R. Kirkpatrick, Tobias Kuhn, Ignasi Labastida, Barbara Magagna, Peter McQuilton, Natalie Meyers, Annalisa Montesanti, Mirjam van Reisen, Philippe Rocca-Serra, Robert Pergl, Susanna-Assunta Sansone, Luiz Olavo Bonino da Silva Santos, Juliane Schneider, George O. Strawn, Mark Thompson, Andra Waagmeester, Tobias Weigel, Mark D. Wilkinson, Egon L. Willighagen, Peter Wittenburg, Marco Roos, Barend Mons, Erik Schultes

Data Intell., 2020

Taking FAIR on the ChIN: The Chemistry Implementation Network.

Simon J. Coles, Jeremy G. Frey, Egon L. Willighagen, Stuart J. Chalk

Data Intell., 2020

Expanding the eNanoMapper Ontology (short paper).

Laurent A. Winckers, Egon L. Willighagen

Proceedings of the 11th International Conference on Biomedical Ontologies (ICBO) joint with the 10th Workshop on Ontologies and Data in Life Sciences (ODLS) and part of the Bolzano Summer of Knowledge (BoSK 2020), 2020

2019

Journal of Cheminformatics, ORCID, and GitHub.

Egon L. Willighagen, Nina Jeliazkova, Rajarshi Guha

J. Cheminformatics, 2019

2018

WikiPathways: a multifaceted pathway database bridging metabolomics to other omics research.

Denise N. Slenter, Martina Kutmon, Kristina Hanspers, Anders Riutta, Jacob Windsor, Nuno Nunes, Jonathan Mélius, Elisa Cirillo, Susan L. Coort, Daniela Digles, Friederike Ehrhart, Pieter Giesbertz, Marianthi Kalafati, Marvin Martens, Ryan A. Miller, Kozo Nishida, Linda Rieswijk, Andra Waagmeester, Lars M. T. Eijssen, Chris T. A. Evelo, Alexander R. Pico, Egon L. Willighagen

Nucleic Acids Res., 2018

CyTargetLinker app update: A flexible solution for network extension in Cytoscape.

Martina Kutmon, Friederike Ehrhart, Egon L. Willighagen, Chris T. A. Evelo, Susan L. Coort

F1000Research, 2018

Providing gene-to-variant and variant-to-gene database identifier mappings to use with BridgeDb mapping services.

Friederike Ehrhart, Jonathan Mélius, Elisa Cirillo, Martina Kutmon, Egon L. Willighagen, Susan L. Coort, Leopold M. G. Curfs, Chris T. A. Evelo

F1000Research, 2018

Increasing the nanopublication recall with a BridgeDb identifier mapping service.

Egon L. Willighagen

Proceedings of the 11th International Conference Semantic Web Applications and Tools for Life Sciences, 2018

Geospatial data and Scholia.

Finn Årup Nielsen, Daniel Mietchen, Egon L. Willighagen

Proceedings of the 3rd International Workshop on Geospatial Linked Data and the 2nd Workshop on Querying the Web of Data co-located with 15th Extended Semantic Web Conference (ESWC 2018), 2018

Nanopublications: A Growing Resource of Provenance-Centric Scientific Linked Data.

Tobias Kuhn, Albert Meroño-Peñuela, Alexander Malic, Jorrit H. Poelen, Allen H. Hurlbert, Emilio Centeno Ortiz, Laura I. Furlong, Núria Queralt-Rosinach, Christine Chichester, Juan M. Banda, Egon L. Willighagen, Friederike Ehrhart, Chris T. A. Evelo, Tareq B. Malas, Michel Dumontier

Proceedings of the 14th IEEE International Conference on e-Science, 2018

2017

Erratum to: The Chemistry Development Kit (CDK) v2.0: atom typing, depiction, molecular formulas, and substructure searching.

Egon L. Willighagen, John W. Mayfield, Jonathan Alvarsson, Arvid Berg, Lars Carlsson, Nina Jeliazkova, Stefan Kuhn, Tomás Pluskal, Miquel Rojas-Chertó, Ola Spjuth, Gilleain M. Torrance, Chris T. A. Evelo, Rajarshi Guha, Christoph Steinbeck

J. Cheminformatics, 2017

The Chemistry Development Kit (CDK) v2.0: atom typing, depiction, molecular formulas, and substructure searching.

Egon L. Willighagen, John W. Mayfield, Jonathan Alvarsson, Arvid Berg, Lars Carlsson, Nina Jeliazkova, Stefan Kuhn, Tomás Pluskal, Miquel Rojas-Chertó, Ola Spjuth, Gilleain M. Torrance, Chris T. A. Evelo, Rajarshi Guha, Christoph Steinbeck

J. Cheminformatics, 2017

Helping to improve the practice of cheminformatics.

Rajarshi Guha, Egon L. Willighagen

J. Cheminformatics, 2017

The future of metabolomics in ELIXIR.

Merlijn N. van Rijswijk, Charlie Beirnaert, Christophe Caron, Marta Cascante, Victoria Dominguez Del Angel, Warwick B. Dunn, Timothy M. D. Ebbels, Franck Giacomoni, Alejandra N. González-Beltrán, Thomas Hankemeier, Kenneth Haug, Jose L. Izquierdo-García, Rafael C. Jiménez, Fabien Jourdan, Namrata Kale, Maria I. Klapa, Oliver Kohlbacher, Kairi Koort, Kim Kultima, Gildas Le Corguillé, Nicholas K. Moschonas, Steffen Neumann, Claire O'Donovan, Martin Reczko, Philippe Rocca-Serra, Antonio Rosato, Reza M. Salek, Susanna-Assunta Sansone, Venkata P. Satagopam, Daniel Schober, Ruth Shimmo, Rachel A. Spicer, Ola Spjuth, Etienne A. Thévenot, Mark R. Viant, Ralf J. M. Weber, Egon L. Willighagen, Gianluigi Zanetti, Christoph Steinbeck

F1000Research, 2017

Scholia and scientometrics with Wikidata.

Finn Årup Nielsen, Daniel Mietchen, Egon L. Willighagen

CoRR, 2017

RDFIO: extending Semantic MediaWiki for interoperable biomedical data management.

Samuel Lampa, Egon L. Willighagen, Pekka Kohonen, Ali King, Denny Vrandecic, Roland Grafstrom, Ola Spjuth

J. Biomed. Semant., 2017

Visualizing Metabolomics Data in Directed Biological Networks.

Ryan A. Miller, Denise N. Slenter, Martina Kutmon, Jonathan Mélius, Georg Summer, Chris T. A. Evelo, Egon L. Willighagen

Proceedings of the 10th International Conference on Semantic Web Applications and Tools for Health Care and Life Sciences (SWAT4LS 2017), 2017

Reliable Granular References to Changing Linked Data.

Tobias Kuhn, Egon L. Willighagen, Chris T. A. Evelo, Núria Queralt-Rosinach, Emilio Centeno, Laura I. Furlong

Proceedings of the Semantic Web - ISWC 2017, 2017

Scholia, Scientometrics and Wikidata.

Finn Årup Nielsen, Daniel Mietchen, Egon L. Willighagen

Proceedings of the Semantic Web: ESWC 2017 Satellite Events - ESWC 2017 Satellite Events, Portorož, Slovenia, May 28, 2017

2016

Using the Semantic Web for Rapid Integration of WikiPathways with Other Biological Online Data Resources.

Andra Waagmeester, Martina Kutmon, Anders Riutta, Ryan A. Miller, Egon L. Willighagen, Chris T. A. Evelo, Alexander R. Pico

PLoS Comput. Biol., 2016

WikiPathways: capturing the full diversity of pathway knowledge.

Martina Kutmon, Anders Riutta, Nuno Nunes, Kristina Hanspers, Egon L. Willighagen, Anwesha Bohler, Jonathan Mélius, Andra Waagmeester, Sravanthi R. Sinha, Ryan A. Miller, Susan L. Coort, Elisa Cirillo, Bart Smeets, Chris T. A. Evelo, Alexander R. Pico

Nucleic Acids Res., 2016

XMetDB: an open access database for xenobiotic metabolism.

Ola Spjuth, Patrik Rydberg, Egon L. Willighagen, Chris T. A. Evelo, Nina Jeliazkova

J. Cheminformatics, 2016

Answering Scientific Questions with linked European Nanosafety Data.

Egon L. Willighagen, Micha Rautenberg, Denis Gebele, Linda Rieswijk, Friederike Ehrhart, Jiakang Chang, Georgios Drakakis, Penny Nymark, Pekka Kohonen, Gareth I. Owen, Haralambos Sarimveis, Christoph Helma, Nina Jeliazkova

Proceedings of the 9th International Conference Semantic Web Applications and Tools for Life Sciences, 2016

Linking Wikidata to the Rest of the Semantic Web.

Andra Waagmeester, Egon L. Willighagen, Núria Queralt Rosinach, Elvira Mitraka, Sebastian Burgstaller-Muehlbacher, Tim E. Putman, Julia Turner, Lynn M. Schriml, Paul Pavlidis, Andrew I. Su, Benjamin M. Good

Proceedings of the 9th International Conference Semantic Web Applications and Tools for Life Sciences, 2016

Finding Drugs with Common Downstream Effects, Using Direction Information in Biological Pathways.

Ryan A. Miller, Jonathan Mélius, Nuno Nunes, Egon L. Willighagen, Peter Woollard, Chris T. A. Evelo

Proceedings of the 9th International Conference Semantic Web Applications and Tools for Life Sciences, 2016

2015

RRegrs: an R package for computer-aided model selection with multiple regression models.

Georgia Tsiliki, Cristian R. Munteanu, José A. Seoane, Carlos Fernandez-Lozano, Haralambos Sarimveis, Egon L. Willighagen

J. Cheminformatics, 2015

PubChemRDF: towards the semantic annotation of PubChem compound and substance databases.

Gang Fu, Colin R. Batchelor, Michel Dumontier, Janna Hastings, Egon L. Willighagen, Evan Bolton

J. Cheminformatics, 2015

Automatically visualise and analyse data on pathways using PathVisioRPC from any programming environment.

Anwesha Bohler, Lars M. T. Eijssen, Martijn P. van Iersel, Christ Leemans, Egon L. Willighagen, Martina Kutmon, Magali Jaillard, Chris T. A. Evelo

BMC Bioinform., 2015

eNanoMapper: harnessing ontologies to enable data integration for nanomaterial risk assessment.

Janna Hastings, Nina Jeliazkova, Gareth I. Owen, Georgia Tsiliki, Cristian R. Munteanu, Christoph Steinbeck, Egon L. Willighagen

J. Biomed. Semant., 2015

2014

Scientific Lenses to Support Multiple Views over Linked Chemistry Data.

Colin R. Batchelor, Christian Y. A. Brenninkmeijer, Christine Chichester, Mark Davies, Daniela Digles, Ian Dunlop, Chris T. A. Evelo, Anna Gaulton, Carole A. Goble, Alasdair J. G. Gray, Paul Groth, Lee Harland, Karen Karapetyan, Antonis Loizou, John P. Overington, Steve Pettifer, Jon Steele, Robert Stevens, Valery Tkachenko, Andra Waagmeester, Antony J. Williams, Egon L. Willighagen

Proceedings of the Semantic Web - ISWC 2014, 2014

The first eNanoMapper prototype: A substance database to support safe-by-design.

Nina Jeliazkova, Philip Doganis, Bengt Fadeel, Roland Grafstrom, Janna Hastings, Vedrin Jeliazkov, Pekka Kohonen, Cristian R. Munteanu, Haralambos Sarimveis, Bart Smeets, Georgia Tsiliki, David Vorgrimmler, Egon L. Willighagen

Proceedings of the 2014 IEEE International Conference on Bioinformatics and Biomedicine, 2014

2013

The ChEMBL database as linked open data.

Egon L. Willighagen, Andra Waagmeester, Ola Spjuth, Peter Ansell, Antony J. Williams, Valery Tkachenko, Janna Hastings, Bin Chen, David J. Wild

J. Cheminformatics, 2013

Applications of the InChI in cheminformatics with the CDK and Bioclipse.

Ola Spjuth, Arvid Berg, Samuel E. Adams, Egon L. Willighagen

J. Cheminformatics, 2013

Bioclipse-R: integrating management and visualization of life science data with statistical analysis.

Ola Spjuth, Valentin Georgiev, Lars Carlsson, Jonathan Alvarsson, Arvid Berg, Egon L. Willighagen, Jarl E. S. Wikberg, Martin Eklund

Bioinform., 2013

Incorporating Commercial and Private Data into an Open Linked Data Platform for Drug Discovery.

Carole A. Goble, Alasdair J. G. Gray, Lee Harland, Karen Karapetyan, Antonis Loizou, Ivan Mikhailov, Yrjänä Rankka, Stefan Senger, Valery Tkachenko, Antony J. Williams, Egon L. Willighagen

Proceedings of the Semantic Web - ISWC 2013, 2013

2012

Emerging practices for mapping and linking life sciences data using RDF - A case series.

M. Scott Marshall, Richard D. Boyce, Helena F. Deus, Jun Zhao, Egon L. Willighagen, Matthias Samwald, Elgar Pichler, Janos G. Hajagos, Eric Prud'hommeaux, Susie Stephens

J. Web Semant., 2012

Changing computational research. The challenges ahead.

Cameron Neylon, Jan Aerts, C. Titus Brown, Simon J. Coles, Les Hatton, Daniel Lemire, K. Jarrod Millman, Peter Murray-Rust, Fernando Pérez, Neil F. W. Saunders, Nigam Shah, Arfon M. Smith, Gaël Varoquaux, Egon L. Willighagen

Source Code Biol. Medicine, 2012

Cheminformatics.

Jörg K. Wegner, Aaron D. Sterling, Rajarshi Guha, Andreas Bender, Jean-Loup Faulon, Janna Hastings, Noel M. O'Boyle, John P. Overington, Herman van Vlijmen, Egon L. Willighagen

Commun. ACM, 2012

Scientific Lenses over Linked Data: An Approach to Support Task Specific Views of the Data. A Vision.

Christian Y. A. Brenninkmeijer, Chris T. A. Evelo, Carole A. Goble, Alasdair J. G. Gray, Paul Groth, Steve Pettifer, Robert Stevens, Antony J. Williams, Egon L. Willighagen

Proceedings of the Second International Workshop on Linked Science 2012, 2012

2011

Resource description framework technologies in chemistry.

Egon L. Willighagen, Martin P. Brändle

J. Cheminformatics, 2011

CDK-Taverna 2.0: migration and enhancements of an open-source pipelining solution.

Andreas Truszkowski, Stefan Neumann, Achim Zielesny, Egon L. Willighagen, Christoph Steinbeck

J. Cheminformatics, 2011

New developments on the cheminformatics open workflow environment CDK-Taverna.

Andreas Truszkowski, Kalai Vanii Jayaseelan, Stefan Neumann, Egon L. Willighagen, Achim Zielesny, Christoph Steinbeck

J. Cheminformatics, 2011

Linked open drug data for pharmaceutical research and development.

Matthias Samwald, Anja Jentzsch, Christopher Bouton, Claus Kallesøe, Egon L. Willighagen, Janos G. Hajagos, M. Scott Marshall, Eric Prud'hommeaux, Oktie Hassanzadeh, Elgar Pichler, Susie Stephens

J. Cheminformatics, 2011

Open Data, Open Source and Open Standards in chemistry: The Blue Obelisk five years on.

Noel M. O'Boyle, Rajarshi Guha, Egon L. Willighagen, Sam E. Adams, Jonathan Alvarsson, Jean-Claude Bradley, Igor V. Filippov, Robert M. Hanson, Marcus D. Hanwell, Geoffrey R. Hutchison, Craig A. James, Nina Jeliazkova, Andrew S. I. D. Lang, Karol M. Langner, David C. Lonie, Daniel M. Lowe, Jérôme Pansanel, Dmitry Pavlov, Ola Spjuth, Christoph Steinbeck, Adam L. Tenderholt, Kevin J. Theisen, Peter Murray-Rust

J. Cheminformatics, 2011

OSCAR4: a flexible architecture for chemical text-mining.

David M. Jessop, Sam E. Adams, Egon L. Willighagen, Lezan Hawizy, Peter Murray-Rust

J. Cheminformatics, 2011

Linking the Resource Description Framework to cheminformatics and proteochemometrics.

Egon L. Willighagen, Jonathan Alvarsson, Annsofie Andersson, Martin Eklund, Samuel Lampa, Maris Lapins, Ola Spjuth, Jarl E. S. Wikberg

J. Biomed. Semant., 2011

Elemental composition determination based on MS^<i>n</i>.

Miguel Rojas-Chertó, Piotr T. Kasper, Egon L. Willighagen, Rob J. Vreeken, Thomas Hankemeier, Theo H. Reijmers

Bioinform., 2011

2010

Towards interoperable and reproducible QSAR analyses: Exchange of datasets.

Ola Spjuth, Egon L. Willighagen, Rajarshi Guha, Martin Eklund, Jarl E. S. Wikberg

J. Cheminformatics, 2010

CDK-Taverna: an open workflow environment for cheminformatics.

Thomas Kuhn, Egon L. Willighagen, Achim Zielesny, Christoph Steinbeck

BMC Bioinform., 2010

The Chemical Translation Service - a web-based tool to improve standardization of metabolomic reports.

Gert Wohlgemuth, Pradeep Kumar Haldiya, Egon L. Willighagen, Tobias Kind, Oliver Fiehn

Bioinform., 2010

2009

XMPP for cloud computing in bioinformatics supporting discovery and invocation of asynchronous web services.

Johannes Wagener, Ola Spjuth, Egon L. Willighagen, Jarl E. S. Wikberg

BMC Bioinform., 2009

Bioclipse 2: A scriptable integration platform for the life sciences.

Ola Spjuth, Jonathan Alvarsson, Arvid Berg, Martin Eklund, Stefan Kuhn, Carl Mäsak, Gilleain M. Torrance, Johannes Wagener, Egon L. Willighagen, Christoph Steinbeck, Jarl E. S. Wikberg

BMC Bioinform., 2009

Linking Open Drug Data to Cheminformatics and Proteochemometrics.

Egon L. Willighagen, Jarl E. S. Wikberg

Proceedings of the Workshop on Semantic Web Applications and Tools for Life Sciences, 2009

2007

Chemical Markup, XML, and the World Wide Web, 7. CMLSpect, an XML Vocabulary for Spectral Data.

Stefan Kuhn, Tobias Helmus, Robert J. Lancashire, Peter Murray-Rust, Henry S. Rzepa, Christoph Steinbeck, Egon L. Willighagen

J. Chem. Inf. Model., 2007

Userscripts for the Life Sciences.

Egon L. Willighagen, Noel M. O'Boyle, Harini Gopalakrishnan, Dazhi Jiao, Rajarshi Guha, Christoph Steinbeck, David J. Wild

BMC Bioinform., 2007

Bioclipse: an open source workbench for chemo- and bioinformatics.

Ola Spjuth, Tobias Helmus, Egon L. Willighagen, Stefan Kuhn, Martin Eklund, Johannes Wagener, Peter Murray-Rust, Christoph Steinbeck, Jarl E. S. Wikberg

BMC Bioinform., 2007

2006

On the Use of ¹H and ¹³C 1D NMR Spectra as QSPR Descriptors.

Egon L. Willighagen, H. M. G. W. Denissen, Ron Wehrens, Lutgarde M. C. Buydens

J. Chem. Inf. Model., 2006

The Blue Obelisk-Interoperability in Chemical Informatics.

Rajarshi Guha, Michael T. Howard, Geoffrey R. Hutchison, Peter Murray-Rust, Henry S. Rzepa, Christoph Steinbeck, Jörg K. Wegner, Egon L. Willighagen

J. Chem. Inf. Model., 2006

2004

Chemical Markup, XML, and the World Wide Web. 5. Applications of Chemical Metadata in RSS Aggregators.

Peter Murray-Rust, Henry S. Rzepa, Mark J. Williamson, Egon L. Willighagen

J. Chem. Inf. Model., 2004

2003

The Chemistry Development Kit (CDK): An Open-Source Java Library for Chemo- and Bioinformatics.

Christoph Steinbeck, Yongquan Han, Stefan Kuhn, Oliver Horlacher, Edgar Luttmann, Egon L. Willighagen

J. Chem. Inf. Comput. Sci., 2003