JOELib
| Company type | Free software |
|---|---|
| Industry | Cheminformatics software |
| Products | Chemical expert system software |
JOELib is a software tool specializing in chemical expert systems, mainly designed to facilitate the conversion between various chemical file formats. It is categorized under cheminformatics rather than molecular modelling and operates on Microsoft Windows, Unix, and any other systems compatible with Java. JOELib is distributed as free, open-source software licensed under the GNU General Public License (GPL) version 2.0.
History
Both JOELib and OpenBabel trace their origins back to the OELib cheminformatics library.
Logo
The emblem of the project features the name "JOELib" rendered in the Tengwar alphabet created by J. R. R. Tolkien, divided as JO-E-Li-b to mirror the vowel and consonant clusters characteristic of that script.
Major features
- Functionality as a chemical expert system
- Ability to perform queries and substructure search through the use of Simplified molecular-input line-entry system (SMARTS)
- Detection of cliques
- Quantitative structure-activity relationship (QSAR) analysis incorporating
- Data mining techniques
- Molecule mining, a subtype of Structured Data Mining
- Computation of features and descriptors including
- Partition coefficient (log P)
- Evaluation against the rule-of-five criteria
- Calculation of partial charges
- Generation of molecular fingerprints
- Compatibility with numerous chemical file formats such as
- MDL Molfile and SD format
- SMILES
- Files from Gaussian
- Chemical Markup Language (CML)
- MOPAC
See also
- OpenBabel – a C++ software derived from JOELib/OELib lineage
- Jmol
- Chemistry Development Kit (CDK)
- Comparison of software for molecular mechanics modeling
- Blue Obelisk initiative
- Molecule editor tools
- List of free and open-source software packages
References
- The Blue Obelisk—Interoperability in Chemical Informatics, Rajarshi Guha et al., published in J. Chem. Inf. Model., 2006
External links
- hosted on SourceForge
- Algorithm dictionary