plipinteractor

This repository is created to organize and analyze the outputs of Protein-Ligand Interaction Profiler (PLIP).

Sections

Atom

This section contains scripts for atom - atom interactions organized by interaction types.

Residue

This section contains scripts for residue - residue interactions organized by interaction types.

Chain

This section contains scripts for chain - chain interactions organized by interaction types.

Statistical Analysis

This section contains scripts for analyzing mean and standard deviation between simulations.

Running Scripts

Prerequisites

Ensure that you have installed the following libraries in your environment before running any script in this repository:

• Pandas
• Numpy
• Time

Execution Instructions

For scripts in the Atom/, Residue/, Chain/ folders:

1. Select the file according to the type of interaction you want to analyze.
2. Define the path to the output file.
3. Run the script from the file with the .txt extension to report results.

Example command:

python atom_hydrophobic_interactions.py

For scripts in the Statistical Analysis/ folder:

1. Select the file according to the type of interaction you want to analyze.
   • The stat_residue.py and stat_chain.py files in this folder are available for all interaction types.
2. Define input files and output file.
3. Run the script.

Example command:

python stat_chain.py