RDKit¶
RDKit is a collection of cheminformatics and machine-learning software written in C++ and Python.
https://www.rdkit.org
Available modules¶
The overview below shows which RDKit installations are available per target architecture in EESSI, ordered based on software version (new to old).
To start using RDKit, load one of these modules using a module load command like:
(This data was automatically generated on Fri, 06 Feb 2026 at 13:12:13 UTC)
| aarch64/generic | aarch64/a64fx | aarch64/neoverse_n1 | aarch64/neoverse_v1 | aarch64/nvidia/grace | x86_64/generic | x86_64/amd/zen2 | x86_64/amd/zen3 | x86_64/amd/zen4 | x86_64/intel/cascadelake | x86_64/intel/haswell | x86_64/intel/icelake | x86_64/intel/sapphirerapids | x86_64/intel/skylake_avx512 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| RDKit/2024.03.3-foss-2023a | x | x | x | x | x | x | x | x | x | x | x | x | x | x |