Python Packages
==================

Instruction to get started with NBD python packages


.. figure:: python.png
    :scale: 100%
    :align: center

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** ]