openBabel
Overview
OpenBabel is a chemistry toolbox for manipulating and interacting with many types of chemical data. It supports over 110 chemical file formats.
Availability
| Cluster | Module/Version |
|---|---|
| BOSE | openbabel/3.1.1 |
| BGSC | openbabel/3.1.1 |
Note: You can simply use "module load openbabel" to activate the most recently installed version of this software.
GUI mode
By running obgui, you can launch the OpenBabel GUI and interact with your data graphically. This requires OnDemand desktop mode.
Sample Slurm Script
submit.sh
#!/bin/bash
# -- SLURM SETTINGS -- #
# [..] other settings here [..]
# The following settings are for the overall request to Slurm
#SBATCH --ntasks-per-node=32 # How many CPU cores do you want to request
#SBATCH --nodes=1 # How many nodes do you want to request
# -- SCRIPT COMMANDS -- #
# Load the needed modules
module load openBabel # Load openBabel
Real Example
Has your research group used openBabel in a project? Contact the HPC Team and we'd be glad to feature your work.