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    Open Babel

    Open Babel is a chemical toolbox designed to speak the many languages of chemical data. It is an open, collaborative project allowing anyone to search, convert, analyze, or store data from molecular modeling, chemistry, solid-state materials, biochemistry, or related areas.

    Available

    • Puhti: 3.1.1

    License

    Open Babel is free software available under GNU GPL .

    Usage

    Initialise Open Babel on Puhti like this:

    module load openbabel/3.1.1

    A simple example, converting a PDB file to a Turbomole coord file:

    obabel -ipdb molecule.pdb -otmol -O coord

    For a comprehensive list of options and supported file formats, do obabel -H, or obabel -L formats or check the links below.

    More information

    Last edited Tue Oct 27 2020