RDKit 2024.03.3-foss-2023a

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

Accessing RDKit 2024.03.3-foss-2023a

To load the module for RDKit 2024.03.3-foss-2023a please use this command on the BEAR systems (BlueBEAR and BEAR Cloud VMs):

📋 module load bear-apps/2023a
module load RDKit/2024.03.3-foss-2023a

BEAR Apps Version

2023a

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/1.82.0-GCC-12.3.0 cairo/1.17.8-GCCcore-12.3.0 foss/2023a matplotlib/3.7.2-gfbf-2023a Pillow/10.0.0-GCCcore-12.3.0 Python/3.11.3-GCCcore-12.3.0 SciPy-bundle/2023.07-gfbf-2023a SQLite/3.42.0-GCCcore-12.3.0

Required By

This version of RDKit is a direct dependent of: kinbot/2.2.3-foss-2023a molcloud/0.3.0-foss-2023a

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 11th December 2024