OpenBabel 3.1.1-gompi-2022b

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

Accessing OpenBabel 3.1.1-gompi-2022b

To load the module for OpenBabel 3.1.1-gompi-2022b please use this command on the BEAR systems (BlueBEAR, BEAR Cloud VMs, and CaStLeS VMs):

module load OpenBabel/3.1.1-gompi-2022b

BEAR Apps Version

2021a

More Information

For more information visit the OpenBabel website.

Dependencies

This version of OpenBabel has a direct dependency on: Boost/1.81.0-GCC-12.2.0 cairo/1.17.4-GCCcore-12.2.0 CoordgenLibs/3.0.2-gompi-2022b Eigen/3.4.0-GCCcore-12.2.0 gompi/2022b libxml2/2.10.3-GCCcore-12.2.0 maeparser/1.3.1-gompi-2022b Python/3.10.8-GCCcore-12.2.0 RapidJSON/1.1.0-GCCcore-12.2.0 zlib/1.2.12-GCCcore-12.2.0

Required By

This version of OpenBabel is a direct dependent of: kinbot/2.2.1-foss-2022b

Last modified on 3rd November 2023