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joelib


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OS: Linux, ...

License: Freeare, GPL





JOELib is a platform independent open source computational chemistry package written in Java.

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The Java version has some unpublished features: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

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



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