Trisha Shetty (Editor)

JOELib

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Original author(s)
  
Joerg Kurt Wegner

Developer(s)
  
JOELib development team

Initial release
  
9 November 2001; 15 years ago (2001-11-09)

Stable release
  
2007-03-03 / 3 March 2007; 10 years ago (2007-03-03)

Preview release
  
2009-06-08 / 8 June 2009; 7 years ago (2009-06-08)

Repository
  
sourceforge.net/p/joelib/svn/HEAD/tree/

JOELib is computer software, a chemical expert system used mainly to interconvert chemical file formats. Because of its strong relationship to informatics, this program belongs more to the category cheminformatics than to molecular modelling. It is available for Windows, Unix and other operating systems supporting the programming language Java. It is free and open-source software distributed under the GNU General Public License (GPL) 2.0.

Contents

History

JOELib and OpenBabel were derived from the OELib Cheminformatics library.

The project logo is just the word JOELib in the Tengwar script of J. R. R. Tolkien. The letters are grouped as JO-E-Li-b. Vowels are usually grouped together with a consonant, but two following vowels must be separated by a helper construct.

Major features

  • Chemical expert system
  • Query and substructure search (based on Simplified molecular-input line-entry system (SMARTS), a SMILES extension
  • Clique detection
  • QSAR
  • Data mining
  • Molecule mining, special case of Structured Data Mining
  • Feature–descriptor calculation
  • Partition coefficient, log P
  • Rule-of-five
  • Partial charges
  • Fingerprint calculation
  • etc.
  • Chemical file formats
  • Chemical table file: MDL Molfile, SD format
  • SMILES
  • Gaussian
  • Chemical Markup Language
  • MOPAC
  • References

    JOELib Wikipedia


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