JOELib2

Contact: Stefan Kramer

Categories: Descriptor calculation

Exposed methods:

Description:

JOELIB2 is a platform independent open source computational chemistry package written in Java. JOELIB2
consists of an algorithm library that was designed for prototyping, data mining and graph mining of chemical
compounds. JOELib2 is the Java successor of the OELib library from OpenEye.
The software was developed for the Linux and Windows operating system. The JOELIB2 implementation has no
dependencies on other software packages. There exists no graphical user interface (GUI) and the program is
executed via the command line or via Java code integration.
For further information, we refer to the JOELIB tutorial [JOETUT] and the website http://www.ra.cs.uni-
tuebingen.de/software/joelib/index.html

Background (publication date, popularity/level of familiarity, rationale of approach, further comments)

Type of Descriptor:

Physicochemical, geometrical descriptors, functional groups, atom properties,
fingerprints, transformations (see Tutorial pages 24-35 http://www.ra.cs.uni-
tuebingen.de/software/joelib/tutorial/JOELibTutorial.pdf)

Interfaces: Standalone application, Library

Priority: Medium

Development status: Prototype

Homepage: http://www.ra.cs.uni- tuebingen.de/software/joelib/index.html

Dependencies:

Technical details

Data: No

Software: Yes

Programming language(s): Java

Operating system(s): Linux, Windows, MacOS

Input format: SMILEs, MDL Molfile/SD format, GAUSSIAN, CML, MOPAC

Output format: Plain text files

License: GPL

References

References:
[JOELIB] http://www.ra.cs.uni-tuebingen.de/software/joelib/index.html
[JOETUT] http://www.ra.cs.unituebingen.de/software/joelib/tutorial/JOELibTutorial.pdf