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Wikipedia Chemical Structure Explorer: Substructure and similarity searching of molecules from Wikipedia

Ertl, Peter, Patiny, Luc, Sander, Thomas, Rufener, Christian and Zasso, Michaël (2015) Wikipedia Chemical Structure Explorer: Substructure and similarity searching of molecules from Wikipedia. Journal of Cheminformatics and Cheminformatcs Workshop Lausanne.


Wikipedia, the world's largest and most popular encyclopedia is an indispensable source of chemistry information, containing among others also entries for over 15,000 chemicals including metabolites, drugs, agrochemicals or industrial chemicals. To provide an easy access to this wealth of information we decided to develop a substructure and similarity search tool for chemical structures referenced in Wikipedia.
We extracted chemical structures from entries in Wikipedia and implemented a web system allowing structure and similarity searching on these data. The whole search as well as visualization system is written in JavaScript and therefore can run locally within web page and does not require a central server. The Wikipedia Chemical Structure Explorer is accessible on-line at and is available also as an open source project from github for local installation.
Web-based Wikipedia Chemical Structure Explorer provides a useful resource for research as well as for chemical education. The tool can hopefully also help to improve quality of chemical entries in Wikipedia. And last but not least this search system is a nice showcase example of how the modern web technology can be applied in the field of cheminformatics.

Item Type: Article
Keywords: cheminformatics, Wikipedia, SMILES, substructure search, similarity search, chemical database, JavaScript
Date Deposited: 26 Apr 2016 23:45
Last Modified: 26 Apr 2016 23:45


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