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: 3.0.a1
License
Open Babel is free software available under GNU GPL .
Usage
Initialise Open Babel on Puhti like this:
module load openbabel/3.0.a1
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.