A platform independent open source computational chemistry package written in Java

JOELib2 is a Cheminformatics algorithm library, which was designed for graph mining, data mining, prototyping, and of course algorithm development.

JOELib2 has not really a Graphical User Interface (GUI) and should not be used for high-throughput tasks.

Anyway, a primitive 2D rendering and Java3D rendering are also part of this library. Several programming interfaces are provided.

Here are some key features of "JOELib2":

· Chemical expert system and Algorithms
· Structured Data Mining
· Atom pair feature
· Clique detection
· Bron-Kerbosch
· DFMax
· Optimal Assignment Kernel (OA) - graph kernel, molecule kernel
· Vectorial Data Mining
· (Chemical and biological) feature calculation, e.g. BCUT, RDF, Autocorrelation, LogP, MR, TPSA, ...
· Weka mining interface with molecule support