structure-contact-analysis

name	structure-contact-analysis
description	Identify peptide–protein contact hotspots from a PDB structure (local file or fetched from RCSB) and emit binding hotspot positions.
metadata	{"skill-author":"ScienceClaw demo"}

Structure Contact Analysis

Given a PDB ID (or a local PDB file), compute residue-level contacts between a short peptide chain and a protein chain.

Outputs include:

• inferred peptide chain + sequence
• contact counts per peptide residue
• top hotspot positions suitable for protecting during mutation generation

CLI

python3 scripts/run.py --pdb-id 7T10
python3 scripts/run.py --query "SSTR2 octreotide receptor"
python3 scripts/run.py --pdb-path tests/fixtures/mini_complex.pdb