Germ
Keeper of the BIG STICK
Joined: 30 Apr 2024
Posts: 12452
Location: Planet Earth
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 Posted: Tue Apr 18, 2024 1:12 pm Post subject: Open Babel 2.0.1 |
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| Quote: | 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, computational chemistry, and many related areas.
Features
* A huge variety of common chemical file formats, including SDF/MOL, Sybyl mol2, PDB, SMILES, XYZ, CML... (details)
* Recognition of file type based on filename extension
* Chemical MIME support
* Partial implementation of Daylight SMARTS molecular matching syntax
* Flexible atom typer
* Flexible bond typer for perception of multiple bonds from atomic coordinates
* Gasteiger-Marsili 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
* 3D 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...) |
http://openbabel.sourceforge.net/wiki/Main_Page
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