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Update README.md
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DKokh authored Sep 24, 2020
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*This open source software code was developed in part in the __Human Brain Project__, funded from the European Union’s Horizon 2020 Framework Programme for Research and Innovation under Specific Grant Agreements No. 785907 (Human Brain Project SGA2).*

## __Packages requirements:__
__Python 3.x__
__Python 3.x__: we strongly reccomend to create conda envirenment (see https://docs.conda.io/projects/conda/en/latest/user-guide/tasks/manage-environments.html)

__Python Libraries:__ numpy; pandas; matplotlib; seaborn; RDkit; sklearn; scipy; ngview; __MDAnalysis Version: 0.20.1__ (Important: an old module for H-bond analysis is currently used, it will be removed in version 2.0 )
__Python Libraries:__ numpy; pandas; matplotlib; seaborn; RDkit; sklearn; scipy; ngview; (installation of ngview can be tricky, the following way may work: after installation of the Python envirenment - conda install -c conda-forge nglview=2.7.1 and then jupyter-nbextension enable nglview --py --sys-prefix)
__MDAnalysis Version: 0.20.1__ (Important: an old module for H-bond analysis is currently used, it will be removed in version 2.0 )

__Chimera__ - only for the scripts used for preprocessing pdb files (structure protonation and generation of the ligand mol2 file); not required if protonation and mol2 file are already prepared by a user)

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