Unsupported: Use of this version of RDKit is not supported. More information on our Applications Support and Retention Policy.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 bear-apps-unsupported/handbuilt/2019
module load RDKit/2023.03.3-foss-2022b
BEAR Apps Version
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
This version of RDKit is a direct dependent of: kinbot/2.2.1-foss-2022b
Last modified on 3rd November 2023