JOELib

JOELib
	JOELib2 logo, which is the word JOELib written in the fictional Tengwar script of J. R. R. Tolkien, followed by a Roman numeral 2.
Original author(s)	Joerg Kurt Wegner
Developer(s)	JOELib development team
Initial release	9 November 2001
Stable release	2007-03-03 / 3 March 2007
Preview release	2009-06-08 / 8 June 2009
Repository	sourceforge.net/p/joelib/svn/HEAD/tree/ ;
Written in	Java
Operating system	Cross-platform: Windows, Unix, Linux, macOS
Platform	IA-32, x86-64
Available in	English
Type	Cheminformatics, molecular modelling
License	GPL 2.0
Website	sourceforge.net/projects/joelib

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.

History

JOELib and OpenBabel were derived from the OELib Cheminformatics library.

Logo

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

The Blue Obelisk-Interoperability in Chemical Informatics, Rajarshi Guha, Michael T. Howard, Geoffrey R. Hutchison, Peter Murray-Rust, Henry Rzepa, Christoph Steinbeck, Jörg K. Wegner, and Egon L. Willighagen, J. Chem. Inf. Model.; 2006; doi:10.1021/ci050400b

External links

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