molclaw-prolif-pdb

What problem does it solve?

Provide rapid, reproducible extraction of ProLIF interaction fingerprints and counts from a single protein-ligand complex structure to support quick assessment of crystal structures, docking poses, or representative MD frames.

Core Features & Use Cases

• Single-structure ProLIF analysis: Compute interaction fingerprints or interaction counts for one PDB complex and summarize high-frequency interactions.
• Flexible selection and parameters: Accepts ligand and protein selection strings, optional interaction-type filters, vicinity cutoffs, and JSON parameter overrides.
• Result delivery and visualization: Produces CSV outputs, summary metrics, and visualization files (heatmaps, frequency plots) intended for downstream review and reporting.
• Use Case: Evaluate the top docking pose of a ligand to quickly determine key hydrophobic and hydrogen-bonding interactions and identify residues for follow-up validation.

Quick Start

Run a ProLIF analysis on relative/path/to/complex.pdb with ligand selection resname LIG and protein selection protein to produce interaction fingerprints, counts, and visualizations.