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Introduction

JOELib is a platform independent open source computational chemistry package written in Java.
The sources and the binary distribution can be downloaded from SourceForge Logo
There is also a Brief Tutorial and an API Documention available.

Features:
  • 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The Java version has some unpublished features: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
  • ...

 


Last changes: 08.12.2010, 16:56 CET (UTC/GMT +1 hour) wegner.
http://www.ra.cs.uni-tuebingen.de/software/joelib/introduction.html
2003 University of Tübingen, Germany