Reviews and Ratings

J

JOELib  
5.0
 
written over 15 years ago

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

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