Install RDKit Binary Package for CentOS

Cheminformatics Tutorials - Herong's Tutorial Examples

∟RDKit: Open-Source Cheminformatics Software

∟Install RDKit Binary Package for CentOS

This section provides some notes on trying to find a RDKit binary package for my CentOS computer, but with no success.

Here is what I did to find a RDKit binary package for my CentOS computer, but with no success.

1. Go to RDKit GitHub site at https://github.com/rdkit/rdkit.

2. Click "RPMs for RedHat Enterprise Linux, CentOS, and Fedora. Contributed by Gianluca Sforna" link in the binary installation section. I see the "rdkit" binary package Website at https://copr.fedorainfracloud.org/coprs/giallu/rdkit/.

3. Try the suggested installation command. I see the following error. The last build on fedorainfracloud.org was in 2017 and failed.

herong$ sudo dnf install python-rdkit

No match for argument: python-rdkit
Error: Unable to find a match: python-rdkit

4. Try to install it with Python 2 package installer. I got the error saying that the RDKit package available does not support for Python 2.7. Too bad. Nobody is updating RDKit package in pypi.org.

herong$ python2 --version
Python 2.7.16

herong$ python2 -m pip search rdkit
rdkit (2009.Q1-1)                   - RDKit Cheminformatics Library
...

herong$ python2 -m pip install rdkit
Collecting rdkit
Could not find a version that satisfies the requirement rdkit
   (from versions: )
No matching distribution found for rdkit