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 and BEAR Cloud VMs):

📋 module load bear-apps/2022b
module load OpenBabel/3.1.1-gompi-2022b

BEAR Apps Version

2022b

Architectures

EL8-cascadelake — EL8-icelake — EL8-sapphirerapids

The listed architectures consist of two part: OS-CPU. The OS used is represented by EL and there are several different processor (CPU) types available on BlueBEAR. More information about the processor types on BlueBEAR is available on the BlueBEAR Job Submission page.

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

Other Versions

These versions of OpenBabel are available on the BEAR systems (BlueBEAR and BEAR Cloud VMs). These will be retained in accordance with our Applications Support and Retention Policy.

Last modified on 3rd November 2023