It plots the results generated by Desmond Simulation Suite. You can plot Protein-RMSD, Ligand-RMSD, Protein-RMSF & various Ligand Properties like rGyr (Radius of Gyration), SASA (Solvent Accessible Surface Area), PSA (Polar surface Area).
Input files are the .dat extension files generated by Schrodinger's Maestero Simulation Suite.
- Clone the repository from github.
- Install the necessary packages (See the Prerequisites section).
- Open the terminal where you downloaded the repository & run the following command in terminal:
streamlit run PrismDynamics.py
- A localHost webpage will open where the Control Panel in sidebar will first ask you that which graph you want to plot.
- Pick up the required options.
- Enter the path to the respective input directory.
- Enter the Project Title.
- Hit the Plot Graph button.
- By default Maestro generates the 1000 frames in the files.
- Adjust the slidebar scale to your simulation run time.
Following packages would be required to be installed using pip before using GrpahPrism.
pip install streamlit
pip install stqdm
pip install seaborn
pip install plotly