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 kinbot/2.2.1-foss-2022b

BEAR Apps Version

2020a

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