Supriya Ghosh (Editor)

Chemicalize.org

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Written in
  
Java, JavaScript, PHP

Available in
  
English

Platform
  
independent

Chemicalize.org

Initial release
  
January 11, 2009 (2009-01-11)

Stable release
  
0.11.0 beta / 22 March 2011; 5 years ago (2011-03-22)

Type
  
Science software, Search engine software

chemicalize.org is a free chemical structure miner and web search engine developed and owned by ChemAxon. The main purpose of chemicalize.org is to identify chemical names (SMILES, traditional and IUPAC names) on websites and convert them to chemical structures. chemicalize.org provides other services such as structure based predictions, chemical search, and a “chemicalized” web search.

Contents

Short history of the tool's development

2009 Chemicalize a webpage

creates a modified version of the current webpage, where chemical names in the page are extended with a structure image (denoted with dotted underline).

May 2010 Calculate properties

provides a web interface for structure based predictions of several physical and chemical properties calculated by Marvin. (See the list of predicted structure based properties below.)

November 2010 Chemical search

in this service, the structure is a subject of substructure and/or similarity search, and each result shows all the websites where that structure was found.

March 2011 Web search

Google Search query is generated with the chemical names on the input to find all relevant pages on the internet. The familiar Google Search result page is extended with the 2D image of all structures found on the resulting pages. Queries may contain multiple chemical names as well as non-chemical text. a chemical Table of Contents of structures found in the document is displayed at the top of the chemicalized Web pages.

List of the predicted structure based properties

  • IUPAC name
  • pKa, logP and logD
  • Isoelectric point
  • Charge
  • Polarizability
  • Orbital Electronegativity
  • Tautomerization
  • Stereoisomer generation
  • Topology Analysis
  • Geometry data
  • Polar Surface Area
  • Molecular Surface Area in 3D
  • Hydrogen bond Donor-Acceptor
  • Huckel Analysis
  • Refractivity
  • Structural Framework
  • Resonance
  • Lipinski's Rule of Five
  • References

    Chemicalize.org Wikipedia