Open Babel Installation Options on Linux

Cheminformatics Tutorials - Herong's Tutorial Examples

∟Open Babel: The Open Source Chemistry Toolbox

∟Open Babel Installation Options on Linux

This section provides a quick introduction of Open Babel installation options for Linux computers.

There are a number of options for installing Open Babel on Linux computers:

1. Install Open Babel in an Anaconda (or Conda) environment. However, I need to install Anaconda on my CentOS 8 computer first. But it is still the best option.

2. Install Open Babel with a software package manager like DNF/YUM, which automatically find, download and install it from binary package repositories. For example, on my CentOS 8 system,

herong$ cat /etc/system-release
CentOS Linux release 8.3.2011

herong$ dnf search babel
openbabel.x86_64 : Chemistry software file format converter
openbabel-gui.x86_64 : Chemistry software file format converter - GUI version
openbabel-libs.x86_64 : Chemistry software file format converter - libraries
...

3. Search, find and download binary packages manually. For example, if you go to https://centos.pkgs.org and search for "openbabel", you see the following:

Enterprise Linux 9 (CentOS 9, RHEL 9, Rocky Linux 9, AlmaLinux 9)
openbabel-3.1.1-14.el9.x86_64.rpm - Chemistry software file format converter
openbabel-libs-3.1.1-14.el9.x86_64.rpm - The libraries ...
...
Enterprise Linux 8 (CentOS 8, RHEL 8, Rocky Linux 8, AlmaLinux 8)
openbabel-3.1.1-14.el8.x86_64.rpm - Chemistry software file format converter
openbabel-libs-3.1.1-14.el8.x86_64.rpm - The libraries ...
...
Debian 11 (Bullseye)
libopenbabel7_3.1.1+dfsg-6_amd64.deb - Chemical toolbox library
openbabel_3.1.1+dfsg-6_amd64.deb - Chemical toolbox utilities (cli)
...
Ubuntu 22.04 LTS (Jammy Jellyfish)
libopenbabel7_3.1.1+dfsg-6ubuntu5_amd64.deb - Chemical toolbox library
openbabel_3.1.1+dfsg-6ubuntu5_amd64.deb - Chemical toolbox utilities (cli)
...

4. Install Open Babel with source code using "make" and "gcc" build tools. This is not a very bad option, if you are developer on CentOS systems. You can get Open Babel source code from Repository Websites listed below: