kinbot 2.2.1-foss-2022b

Automated reaction pathway search for gas-phase molecules

Accessing kinbot 2.2.1-foss-2022b

To load the module for kinbot 2.2.1-foss-2022b please use this command on the BEAR systems (BlueBEAR, BEAR Cloud VMs, and CaStLeS VMs):

module load bear-apps/2022b
module load kinbot/2.2.1-foss-2022b

BEAR Apps Version

2022b

Architectures

EL8-cascadelakeEL8-icelakeEL8-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.

Extensions

  • annotated_types 0.5.0
  • ase 3.22.1
  • bel_resources 0.0.3
  • bioregistry 0.9.50
  • certifi 2023.7.22
  • charset-normalizer-3.3.1
  • click-plugins-1.1.1
  • contourpy 1.0.7
  • cppy 1.2.1
  • curies 0.5.3
  • cycler 0.12.1
  • fonttools 4.43.1
  • humanize 4.8.0
  • idna 3.4
  • kinbot 2.2.1
  • kiwisolver 1.4.5
  • maturin 1.2.0
  • more_click 0.1.2
  • multisplitby 0.0.1
  • pydantic 1.10.13
  • pyparsing 3.1.1
  • pystow 0.4.9
  • python-dateutil-2.8.2
  • PyTrie 0.4.0
  • requests 2.31.0
  • requests-file-1.5.1
  • rmsd 1.5.1
  • six 1.16.0
  • sortedcontainers 2.4.0
  • typing_extensions 4.6.0
  • urllib3 1.26.18

More Information

For more information visit the kinbot website.

Dependencies

This version of kinbot has a direct dependency on: foss/2022b matplotlib/3.7.0-gfbf-2022b networkx/3.0-gfbf-2022b OpenBabel/3.1.1-gompi-2022b Pillow/9.4.0-GCCcore-12.2.0 Python/3.10.8-GCCcore-12.2.0 pyvis/0.3.1-foss-2022b RDKit/2023.03.3-foss-2022b Rust/1.65.0-GCCcore-12.2.0 SciPy-bundle/2023.02-gfbf-2022b tqdm/4.64.1-GCCcore-12.2.0

Last modified on 3rd November 2023