JOELib is a platform independent open source computational chemistry
package written in Java.
The sources and the binary
distribution can be downloaded from
There is also a Brief Tutorial and
- graph based structure to modify molecular structures
- classes for getting the aromatic flags for atoms and bonds
- classes for getting the hybridisation of atoms
- 'SMiles ARbitrary Target Specification' (SMARTS) substructure search
- import and export filter for 'Simplified Molecular Input Line Entry
- descriptor calculation classes
- base classes for reading and writing molecular file formats
- atom and bond properties classes (including import and export filter)
- Chemical Markup Language (CML)
- CACTVS's clear text format (CTX)
- POVRay export (including aromatic rings)
- Processes / External processes and process decision filters
The Java version has some unpublished
- Regression module using Neural Networks (JavaNNS)
- Regression module using Support Vector Machines
- More descriptors: I-State, E-State, Burden, ...
- JOELib-Matlab connection, e.g. for feature extraction
- External processing modules for 3D structure generation with Corina
and descriptor calculation with Petra
(especially atom and bond property descriptors).
- Database module checking for duplicate molecules
Last changes: 08.12.2010, 16:56 CET
(UTC/GMT +1 hour) wegner.
© 2003 University of Tübingen, Germany