RDKit 2023.03.3-foss-2022b

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

Accessing RDKit 2023.03.3-foss-2022b

To load the module for RDKit 2023.03.3-foss-2022b please use this command on the BEAR systems (BlueBEAR, BEAR Cloud VMs, and CaStLeS VMs):

module load RDKit/2023.03.3-foss-2022b

BEAR Apps Version


More Information

For more information visit the RDKit website.


This version of RDKit has a direct dependency on: Boost.Python/1.81.0-GCC-12.2.0 cairo/1.17.4-GCCcore-12.2.0 foss/2022b matplotlib/3.7.0-gfbf-2022b Pillow/9.4.0-GCCcore-12.2.0 Python/3.10.8-GCCcore-12.2.0 SciPy-bundle/2023.02-gfbf-2022b SQLite/3.39.4-GCCcore-12.2.0

Required By

This version of RDKit is a direct dependent of: kinbot/2.2.1-foss-2022b

Last modified on 3rd November 2023