JOELib

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.

Additional recommended knowledge

What is the Correct Way to Check Repeatability in Balances?

Guide to balance cleaning: 8 simple steps

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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 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

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

See also

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