RDKit¶
RDKit is a collection of cheminformatics and machine-learning software written in C++ and Python.
homepage: https://www.rdkit.org
Available installations¶
| RDKit version | Supported CPU targets | Supported GPU targets | EESSI version | Module |
|---|---|---|---|---|
| 2024.03.3 | generic: aarch64, x86_64Arm: a64fx, neoverse_n1, neoverse_v1, nvidia/graceAMD: zen2, zen3, zen4Intel: haswell, skylake_avx512, sapphirerapids, icelake, cascadelake |
(none) | 2023.06 | RDKit/2024.03.3-foss-2023a |
| 2025.03.4 | generic: aarch64, x86_64Arm: a64fx, neoverse_n1, neoverse_v1, nvidia/graceAMD: zen2, zen3, zen4Intel: haswell, skylake_avx512, sapphirerapids, icelake, cascadelake |
(none) | 2025.06 | RDKit/2025.03.4-foss-2025a |