molclaw-prolif-tool

What problem does it solve?

Many molecular modeling workflows produce heterogeneous outputs (MD trajectories, docking pose sets, single PDBs, or protein-protein trajectories) that are difficult to compare and summarize for interaction analysis; this Skill unifies those scenarios into a consistent ProLIF-based fingerprinting and summary pipeline so agents and researchers can obtain reproducible, comparable interaction metrics.

Core Features & Use Cases

• Multi-scenario support: Fingerprint MD trajectories, summarize docking pose sets, analyze single protein-ligand PDBs, and profile protein-protein interfaces with the same ProLIF-backed interface.
• Flexible analysis modes: Frame slicing, selection strings for ligands/proteins, interaction-type filters, count mode versus fingerprint mode, vicinity cutoffs, and optional JSON parameter overrides for ProLIF.
• Structured outputs for automation: Produces CSV summaries, interaction frequency metrics, visualization files, and a standardized result dictionary suitable for downstream ranking, filtering, or residue-mapping workflows.
• Operational guidance: Advises on required file-transfer preprocessing and residue numbering validation to avoid catastrophic interpretation errors when mapping residue IDs across tools.

Quick Start

Run the prolif_md mode on your uploaded trajectory and topology files to produce a CSV of interaction fingerprints and accompanying visualizations.