Open Babel

Open Babel 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…
  • 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…)
software/openbabel.txt · Dernière modification: 2013/06/12 16:45 (modification externe)
Sauf mention contraire, le contenu de ce wiki est placé sous les termes de la licence suivante : GNU Free Documentation License 1.3
Recent changes RSS feed Donate Powered by PHP Valid XHTML 1.0 Valid CSS Driven by DokuWiki