Step 3B / 3B_NETWORX.py

Interaction Network Rendering

Builds ligand-centered interaction diagrams that connect chemically drawn ligand atoms to nearby residues and interaction classes.

Why this step matters

Contact tables are powerful, but medicinal chemists often need a visual map that shows which residues matter and how they relate to the ligand scaffold.

Concepts to understand

NETWORX ligand-residue panels residue contact filtering interaction-type-specific edges expanded clean figures for presentations combined network PDFs

Common outputs

Analysis_Results/NETWORX/*_bar.png Analysis_Results/NETWORX/*_network.png Analysis_Results/NETWORX/*_expanded_clean.png Analysis_Results/NETWORX/*_combined.pdf

Typical commands

python 3B_NETWORX.py