RDKit

RDKit is a collection of cheminformatics and machine-learning software written in C++ and Python.

More Information

For more information visit the RDKit website.

Available Versions

These versions of RDKit are available on the BEAR systems (BlueBEAR, BEAR Cloud VMs, and CaStLeS VMs). These will be retained in accordance with our Applications Support and Retention Policy.

Version BEAR Apps Version
2023.03.3-foss-2022b 2022b