molclaw-prolif-docking

ProLIF Docking Pose Analysis Skill

Note:

• Local files are not directly accessible by the server. Please upload them to the server using molclaw-file-transfer before execution.
• For PDB file inputs, it is recommended to preprocess them using molclaw-pdbfixer before execution.
• Please refer to skill molclaw-scp-server to complete tool invocation.

[!NOTE] Local files are not directly accessible by the server. Please upload them to the server using molclaw-file-transfer before execution. For PDB file inputs, it is recommended to preprocess them using molclaw-pdbfixer before execution.

Task Description

Batch-analyze multiple docking-generated binding poses and produce interaction fingerprints or interaction count summaries. Use this skill to screen binding modes and evaluate docking result quality.

Routing note: This tool is the primary choice for batch docking fingerprint comparison (≥ 2 poses). For single-structure deep analysis (one pose, one complex), use molclaw-interaction-visualizer instead — it provides Schrödinger-style 2D diagrams, PyMOL 3D renderings, and decision-ready JSON that this tool does not produce.

Input Source Mapping

Parameter	Source Guidance
protein_path	Generated by structure retrieval/prediction tools (e.g., retrieve_protein_structure_by_*, pred_protein_structure_esmfold, chai1_predict) or a PDB fixed by fix_pdb
ligand_paths	Generated by docking tools (e.g., molecule_docking_quickvina_fullprocess, hdock_tool, karmadock_tool) as pose files (.sdf/.mol2/.pdbqt)
ligand_format	Must match the upstream docking output format: sdf, mol2, or pdbqt
template_smiles	Required when ligand_format is pdbqt to provide ligand chemistry reference

Usage

Tool: prolif_docking

Summarize docking poses with ProLIF and return a CSV of interaction fingerprints plus summary metrics.
Args:
    protein_path (str): Path to the receptor protein structure.
    ligand_paths (List[str]): List of ligand pose files.
    ligand_format (str): Ligand format identifier (e.g., 'sdf', 'mol2', 'pdbqt').
    template_smiles (str|None): Optional template SMILES; required when ligand_format is 'pdbqt'.
    interactions (List[str]|None): Optional interaction types to compute.
    count (bool): If True, compute interaction counts instead of fingerprints. Default: False.
    vicinity_cutoff (float|None): Optional distance cutoff for vicinity interactions.
    params_json (str|None): Optional JSON parameter file path for ProLIF interaction settings.
Return:
    status (str): 'success' or 'error'.
    msg (str): Human-readable summary or error message.
    command (str): The executed command label ('docking').
    output_dir (str|None): Run-specific directory under tool_result/prolif_result.
    output_file (str|None): Path to the produced CSV summary file.
    n_frames (int|None): Number of processed frames where applicable.
    n_interactions (int|None): Number of interaction columns in output.
    frequent_interactions (List[dict]|None): High-frequency interactions (>30%) with keys 'interaction' and 'frequency'.
    result_summary (dict|None): Full summary dictionary from the wrapper.