science/py-openbabel 3.1.1.1_1 DragonFly

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 * Recognition of file type based on filename extension * SMARTS matcher * Flexible atom typer * Gasteiger partial charge calculation * Hydrogen addition and deletion * Automatic feature perception (rings, hybridization, aromaticity) * Multiple conformer storage within molecules * Command line interface development class * Bitvector class * Open-source/Free Software under the GNU General Public License * Cross platform (Windows, Linux, Mac OS X, SGI, Solaris, Dreamcast...)