Install Open Babel Binary Package on CentOS

Cheminformatics Tutorials - Herong's Tutorial Examples

∟Open Babel: The Open Source Chemistry Toolbox

∟Install Open Babel Binary Package on CentOS

This section provides a tutorial example on how to install Open Babel from a binary package on CentOS Systems.

If for some reason, you don't want to use Open Babel in an Anaconda (or Conda) environment, you can try to install the binary package for your computer platform. Here is what I did on my CentOS 8 system.

1. Search for Open Babel packages in DNF repositories. openbabel 3.1.1 for CentOS 8 is available in "epel" repository at http://mirrors.mit.edu/epel/8/Everything/x86_64/.

herong$ cat /etc/centos-release
  CentOS Linux release 8.2.2004 (Core) 

herong$ dnf search openbabel
openbabel.x86_64 : Chemistry software file format converter
openbabel-devel.x86_64 : Development tools for programs which will use ...
openbabel-doc.noarch : Additional documentation for the Open Babel library
openbabel-gui.x86_64 : Chemistry software file format converter - GUI version
openbabel-libs.x86_64 : Chemistry software file format converter - libraries
perl-openbabel.x86_64 : Perl wrapper for the Open Babel library
python3-openbabel.x86_64 : Python wrapper for the Open Babel library
ruby-openbabel.x86_64 : Ruby wrapper for the Open Babel library

herong$ dnf info openbabel
  Available Packages
  Name         : openbabel
  Version      : 3.1.1
  Release      : 14.el8
  Architecture : x86_64
  Size         : 185 k
  Source       : openbabel-3.1.1-14.el8.src.rpm
  Repository   : epel

herong$ dnf repoinfo epel 
  Repo-id            : epel
  Repo-name          : Extra Packages for Enterprise Linux 8 - x86_64
  Repo-status        : enabled
  Repo-baseurl       : http://mirrors.mit.edu/epel/8/Everything/x86_64/

2. Install "openbabel" as the core package of Open Babel. The "openbabel-libs" is also installed as a dependence. The

herong$ sudo dnf install openbabel
installed:
  openbabel-3.1.1-14.el8.x86_64
  openbabel-libs-3.1.1-14.el8.x86_64

3. Try the "obabel" command.

herong$ obabel -V
  Open Babel 3.1.1 -- Sep 27 2022 -- 18:26:52   
 
herong$ which obabel 
  /usr/bin/obabel 

herong$ ls -l /usr/bin/obabel  
  -rwxr-xr-x. 1 root root 33760 Sep  28 02:29 /usr/bin/obabel