 | Open BabelA cross-platform chemistry program and library designed to convert file formats |
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Open Babel Description
A cross-platform chemistry program and library designed to convert file formats Open Babel project is 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. Here are some key features of "Open Babel": · 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...) What's New in This Release: · This release represents a major bug-fix release and is a stable upgrade, strongly recommended for all users of Open Babel. While there may not be many new features, many crashes and other bugs have been fixed since 2.2.1. · Upgraded to the new InChI 1.02 release to produce standardized InChI and InChIKey output. · Fixed many stereochemistry errors when reading/writing SMILES. This is part of a larger project which will be finished in the 2.3 release. · Fixed compilation and installation on Cygwin and MinGW platforms. · Significantly improved aromaticity and Kekule bond assignment. · Improved 2D -> 3D coordinate generation · Improved coordinate generation using the --gen3d command-line operation · Improved performance for coordinate generation. · New --fillUC command-line operation for babel. · Fixes to pH-dependent hydrogen addition. · Added support for reading vibrational data from Molden, Molpro, and NWChem output files. · Updated atomic radii from recent theoretical calculations. · Fixed bug when reading gzip-compressed Mol2 or XML files. · Close files after an error. Fixes a bug with Pybel where files would remain open. Many more bug fixes and small feature improvements. ==New File Formats== Import & Export: · Molpro input and output. · VASP coordinate files (CONTCAR and POSCAR).
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