OpenBabel¶
Open Babel is a chemical toolbox designed to speak the many languages of chemical data. It's an open, collaborative project allowing anyone to search, convert, analyze, or store data from molecular modeling, chemistry, solid-state materials, biochemistry, or related areas.
homepage: https://openbabel.org
Available installations¶
| OpenBabel version | Supported CPU targets | Supported GPU targets | EESSI version | Module |
|---|---|---|---|---|
| 3.1.1 | generic: aarch64, x86_64Arm: a64fx, neoverse_n1, neoverse_v1, nvidia/graceAMD: zen2, zen3, zen4Intel: haswell, skylake_avx512, sapphirerapids, icelake, cascadelake |
(none) | 2023.06 | OpenBabel/3.1.1-gompi-2023a |