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Open Babel

Open Babel is a flexible and feature-rich tool for conversion between data formats of various Quantum Chemistry/Molecular Modeling programs. It can be used, for example, to take Gaussian output, extract the optimized geometry in XYZ format and then to convert it to GAMESS input. Moreover, Open Babel can be used for refining initial geometries with UFF molecular-mechanics optimiazations,  adding/removing hydrogens to PDB protein files, and many other utility tasks that often arise in molecular modeling projects.

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System Breezy Bugaboo Grex
Version 2.3.2 2.3.2 2.3.2