Molclaw P2rank

Pocket Location

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.

The description of tool predpocketprank.

Use P2Rank to predict ligand binding pockets in the input protein.
Args:
    pdb_file_path (str): Path to the protein structure file (PDB format)
Return:
    status (str): success/error
    msg (str): message
    pred_pockets (List[dict]): List of dict, each containing pocket confidence and center position information. The first pocket (pred_pockets[0]) has the highest score and is usually used for molecular docking.
        --site_id (str): Pocket id
        --probability (float): Predicted confidence score (0~1) of the pocket
        --center_x (float): Center X of the pocket
        --center_y (float): Center Y of the pocket 
        --center_z (float): Center Z of the pocket

How to use tool predpocketprank :

response = await client.session.call_tool(
    "pred_pocket_prank",
    arguments={
        "pdb_file_path": pdb_file_path
    }
)
result = client.parse_result(response)
pred_pockets = result["pred_pockets"]

Source & license

This open-source skill is cataloged on AgentStack and links to its original source — we do not rehost the code.

• Author: InternScience
• Source: InternScience/MolClaw
• License: MIT

Install and usage instructions live in the source repository linked above.