Python Packages

Instruction to get started with NBD python packages

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Analogs Finder

Docs: https://nostrumbiodiscovery.github.io/analogs_finder/

To run similarity queries of a molecule in a database in nbdcalc01 refer to:

  • /shared/data-nbdcalc01/software/python_scripts/launch_all_pythons_README.txt [ analogs_finder section ]

ModTox

Docs: https://nostrumbiodiscovery.github.io/modtox/

To automatically analyse MD trajectories and run ensemble docking in nbdcalc01 refer to:

  • /shared/data-nbdcalc01/software/python_scripts/launch_all_pythons_README.txt [ miscellaneous section ]

Miscellaneous Python Scripts

Docs: https://nostrumbiodiscovery.github.io/miscellaneous/

To use any of these scripts in nbdcalc01 refer to:

  • /shared/data-nbdcalc01/software/python_scripts/launch_all_pythons_README.txt [ modtox section ]