JOELib/JOELib2 is a Java-based chemoinformatics library.
Here are some key features of "JOELib JOELib2":
· 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
What's New in This Release:
· joelib2/src/joelib2/molecule/BasicConformerMolecule.java Bugfix for non-defined stereochemistry, which will now be retrieved from 2D/3D conformations.