Chemistry Central Blog

Open Babel paper published in Journal of Cheminformatics

Open Babel is an open source chemical toolbox that interconverts over 110 chemical data formats. After almost 10 years as an independent project, the first paper describing the features and implementation of Open Babel has now been published in Journal of Cheminformatics.

A common problem that arises in computational modeling is the need to convert between different chemical structure formats. Open Babel offers a solution to this problem by allowing anyone to search, convert, analyze, or store data from molecular modeling, chemistry, solid-state materials, biochemistry, or related areas. It supports a wide range of formats – over 110 in total – which include common structure representations (such as SMILES or InChI), crystallographic formats (eg. CIF), file formats used by molecular dynamics and docking packages (eg. AutoDock), and formats used by 2D drawing packages (such as ChemDraw).

The new publication by Geoffrey Hutchison et al. describes the development of the Open Babel project, and discusses the frameworks for file format interconversion, fingerprinting, fast molecular searching, bond perception and atom typing, canonical numbering of molecular structures and fragments, molecular mechanics force fields, and the extensible interfaces provided by the software library to enable further chemistry software development.

While this is the first publication describing Open Babel, the software has already been downloaded 164,000 times and received over 400 citations, showing just how important it has become.

Posted by Bailey Fallon at 15:03    Comments (0)