RDKit 2023.03.3-foss-2022b

There is a newer install of RDKit

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 and BEAR Cloud VMs):

📋 module load bear-apps/2022b
module load RDKit/2023.03.3-foss-2022b

BEAR Apps Version

2022b

Architectures

EL8-cascadelake — EL8-icelake — EL8-sapphirerapids

The listed architectures consist of two part: OS-CPU. The OS used is represented by EL and there are several different processor (CPU) types available on BlueBEAR. More information about the processor types on BlueBEAR is available on the BlueBEAR Job Submission page.

More Information

For more information visit the RDKit website.

Dependencies

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

Other Versions

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

Last modified on 3rd November 2023