Molecule Tutorials - Herong's Tutorial Examples - v1.25, by Dr. Herong Yang
RDKit Installation Options
Provides a quick introduction of RDKit installation options on Linux systems. None of them is easy.
There are several options to install RDKit on Linux systems. But none of them is easy.
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
5. The last option is to go back to the RDKit GitHub site, click "Clone or Download" and build it from the downloaded source code. See the next tutorial for more information.
Table of Contents