Skip to content

Commit

Permalink
Update README.md
Browse files Browse the repository at this point in the history
  • Loading branch information
DKokh authored Sep 24, 2020
1 parent 9455dbd commit 3f0d3eb
Showing 1 changed file with 1 addition and 0 deletions.
1 change: 1 addition & 0 deletions README.md
Original file line number Diff line number Diff line change
Expand Up @@ -36,6 +36,7 @@ Schloss-Wolfsbrunnenweg 35
__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; (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)
Expand Down

0 comments on commit 3f0d3eb

Please sign in to comment.