10. moldrug Dashboard

moldrug-Dashboard will help you to get an overview of your moldrug simulation. It can be run online, but it is preferable to run it locally to not run with memory issues. To do so, you have to install its dependencies (you could activate your moldrug environment).

pip install -r https://raw.githubusercontent.com/ale94mleon/moldrug/main/streamlit/requirements.txt

And finally

streamlit run https://raw.githubusercontent.com/ale94mleon/moldrug/main/streamlit/moldrug-dashboard.py

Of course, you can always download the app to your personal computer.

10.1. Inputs

1. pbz2 file. Exported when the command line is used. This file can be generated by calling the function moldrug.utils.compressed_pickle. The class moldrug.utils.Local and moldrug.utils.GA has already this method implemented.

2. pdb file. The protein PDB if you would like to check the Protein-Ligand interaction network.

10.2. Home

The app presents a sidebar (on the left) where the filters and representation options are located. The outputs are presented in the center of the app.

10.3. Upload pbz2

The first step is to upload the pbz2 file. As soon as it is done some new options pops up in the side bar and the table of molecules is presented.

10.4. Customizing filters and properties

All the properties used during the moldrug run will be shown in Choose properties and can be selected. The slide bar filter could be used to only show specific molecules in the table.

10.5. Interacting with the molecule table

Play around with the options of the table. You can:

• Display the properties of the molecule (depending on the Choose properties).

• Get more properties making click on the picture.

• Sort based on other property (by default cost).

• Highlight substructure with the SMART filter.

10.6. Ligand-protein network interaction. Upload pdb

To access this feature you must upload the pdb file. You could interact with the ProLIF image. To change the molecule, simply introduce idx (the number at the top of each molecule the picture in the table) of the desired molecule.

10.7. Get 3D view

You can change the default representation to a 3D vie selecting py3Dmol in Representation

10.8. Running info

On this tab you can find valuable information about the convergency of moldrug. It is customizable based on: Choose properties and Every how many generations bottoms.