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research article

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

Ertl, Peter
•
Patiny, Luc  
•
Sander, Thomas
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2015
Journal Of Cheminformatics

Background: Wikipedia, the world's largest and most popular encyclopedia is an indispensable source of chemistry information. It contains among others also entries for over 15,000 chemicals including metabolites, drugs, agrochemicals and 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. Results: 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 a web page and does not require a central server. The Wikipedia Chemical Structure Explorer is accessible on-line at www.cheminfo.org/wikipedia and is available also as an open source project from GitHub for local installation. Conclusions: The web-based Wikipedia Chemical Structure Explorer provides a useful resource for research as well as for chemical education enabling both researchers and students easy and user friendly chemistry searching and identification of relevant information in Wikipedia. The tool can also help to improve quality of chemical entries in Wikipedia by providing potential contributors regularly updated list of entries with problematic structures. And last but not least this search system is a nice example of how the modern web technology can be applied in the field of cheminformatics.

  • Details
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Type
research article
DOI
10.1186/s13321-015-0061-y
Web of Science ID

WOS:000351992200001

Author(s)
Ertl, Peter
Patiny, Luc  
Sander, Thomas
Rufener, Christian
Zasso, Michael  
Date Issued

2015

Publisher

Biomed Central Ltd

Published in
Journal Of Cheminformatics
Volume

7

Start page

10

Subjects

Wikipedia

•

SMILES

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Substructure search

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Similarity search

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Chemical database

•

JavaScript

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
ISIC-GE  
Available on Infoscience
May 29, 2015
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/114411
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