molclaw-equiscore-tool

EquiScore Multi-Tool Workflow

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.

Usage

1. Pocket Extraction

The description of tool equiscore_pocket.

Extract binding pockets from docking results and prepare split single-molecule SDFs for EquiScore screening.
Args:
    docking_result (str): Path to a docking-result SDF file.
    receptor_pdb (str): Path to the receptor PDB file.
    pocket_cutoff (float|None): Optional numeric cutoff for pocket detection.
    dry_run (bool|None): If True, validate inputs and prepare outputs without executing EquiScore.
Return:
    status (str): 'success' or 'error'.
    msg (str): Human-readable summary or error message.
    command (str): The subcommand executed ('get_pocket').
    run_dir (str|None): Run-specific directory under tool_result/equiscore_result.
    single_sdf_dir (str|None): Path to directory containing split single-molecule SDFs.
    pocket_dir (str|None): Path to the generated pocket folder.
    split_sdf_count (int|None): Number of split SDF files created.
    pocket_item_count (int|None): Number of pocket entries generated.
    sample_single_sdfs (List[str]|None): Sample single-SDF filenames.
    sample_pockets (List[str]|None): Sample pocket directory names.

How to use tool equiscore_pocket :

response = await client.session.call_tool(
    "equiscore_pocket",
    arguments={
        "docking_result": "relative/path/to/docking_result.sdf",
        "receptor_pdb": "relative/path/to/receptor.pdb",
        "pocket_cutoff": 10.0,
        "dry_run": True
    }
)
result = client.parse_result(response)
key_output = result["single_sdf_dir"]