JOELib

From Encoresoup - The Ultimate Guide to Free/Open Source Software

JOELib is a free software chemical expert system mainly used for converting 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 systems supporting Java. It is distributed under the GNU GPL.

Contents 1 History 2 Logo 3 Major features 4 References 5 See also 6 External links

[edit] History

JOELib and OpenBabel were derived from the OELib Cheminformatics library.

[edit] 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.

[edit] Major features

• Chemical expert system
• Query and substructure search (based on 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
  • MDL Molfile/SD format
  • SMILES
  • GAUSSIAN
  • Chemical Markup Language
  • MOPAC

[edit] 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

[edit] See also

• OpenBabel - C++ version of JOELib/OELib
• Jmol
• Chemistry Development Kit (CDK)
• Software for molecular modeling

[edit] External links

• JOELib at Sourceforge
• www.blueobelisk.org
• Algorithm dictionary