Introduction

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 an API Documention available.

• 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 System' (SMILES)
• 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The Java version has some unpublished features:

• 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
• ...