joergkurtwegner

OpenBabel and JOELib were derived from the OELib Cheminformatics library. In turn, OELib was based on ideas in the original chemistry program Babel and an unreleased object-oriented library called "OBabel."

The project logo is just the word JOELib in the Tengwar script of J. R. R. Tolkien. The letters are grouped as JO-E-Li-b.

Major features
* Chemical expert system
* Query and substructure search (based on SMARTS (a SMILES extension))
* Clique Detection
* QSAR
o Data Mining
o Molecule Mining (special case of Structured Data Mining)
* Feature/descriptor calculation
o Partition coefficient (log P)
o Rule-of-five
o Partial charges
o Fingerprint calculation
o etc.
* Chemical file formats
o MDL Molfile/SD format
o SMILES
o GAUSSIAN
o Chemical Markup Language
o MOPAC