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Article

OpenBabel

Jerome Pansanel  (6 February 2006)

OpenBabel is a cross-platform program and library designed to interconvert between many file formats used in chemistry. A large range of format are supported (either in importing, exporting or the both).

The command-line utility that comes with OpenBabel is able to translate between various chemical file formats. The library includes the file-translation code and utilities, who permit other free chemistry software to integrate these functionalities.

A new version has been recently released (v2.0). The changelog is too long to be reported into this article, but you can find the file on the Open Babel website. Here are some important modifications:
- Improved support for XML chemistry formats
- Support for fingerprinting
- New support for PerlWrapper and PythonWrapper "wrappers" of the Open Babel library
- Many enhancements to the Open Babel API, including the new conversion framework
- Support for the new IUPAC InChI identifiers
- Improved bond order typing
- New Kekulization routine
- Improved support for radicals and spin multiplicity
- Improved support for 2D vs. 3D file formats
- New error logging framework
- Improved atom typing and hydrogen addition rules
- Updated isotope data from 2003 IUPAC standard
- Updated elemental data from the Blue Obelisk Data Repository

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