SourceForge.net: Project Info - Open Babel
SourceForge.net: Project Info - Open Babel
OpenBabel is a project designed to pick up where Babel left off, as a cross-platform program and library designed to interconvert between many file formats used in molecular modeling and computational chemistry.
Features currently include:
* A huge variety of common chemical file formats, including SDF/MOL, Mol2, PDB, SMILES, XYZ, CML… (details)
* Recognition of file type based on filename extension
* Chemical MIME support
* SMARTS matcher
* Flexible atom typer
* Flexible bond typer for perception of multiple bonds from atomic coordinates
* Gasteiger partial charge calculation
* Hydrogen addition and deletion
* Isotope support, calculation of average and exact masses
* Automatic feature perception (rings, bonds, hybridization, aromaticity)
* Multiple conformer storage within molecules
* Command line conversion for multiple molecules in one file
* Command line interface
* Bitvector class
* Vector and matrix transformations
* Molecular test suite
* Open-source/Free Software under the GNU General Public License
* Cross platform (Windows, Linux, Mac OS X, SGI, Solaris, Dreamcast…)
* Topic: Bio-Informatics, Chemistry
Juni 14th, 2004 20:24
Voices of Open Babel – how an Open Source initiative is supporting chemical information translation
In our modern software environment it is man and woman, academia and industry, which has created a diverse multilingual environment and the challenges posed in integration and inter-system communication is a beast of our own creation and not the decree…