molclaw-mol-hbond-metrics

name	molclaw-mol-hbond-metrics
description	Compute hydrogen bonding-related properties for a list of SMILES strings, specifically determining the number of hydrogen bond donors and acceptors for each input molecule.
license	MIT license
metadata	{"skill-author":"PJLab"}

Molecular Hydrogen Bonding-related Properties Calculation

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 calculate_mol_hbond.

Compute hydrogen bonding-related properties for each SMILES.
Args:
    smiles_list (List[str]): List of input SMILES strings, (e.g., ["N[C@@H](Cc1ccc(O)cc1)C(=O)O", "CC(C)C1=CC=CC=C1"])
Return:
    status (str): success/error
    msg (str): message
    metrics (List[dict]): List of dict, each containing several feature keys.
        --smiles (str): A SMILES string of smiles_list
        --num_h_donors (int): Number of hydrogen bond donors
        --num_h_acceptors (int): Number of hydrogen bond acceptors

How to use tool calculate_mol_hbond:

response = await client.session.call_tool(
    "calculate_mol_hbond",			
    arguments={
        "smiles_list": smiles_list
    }
)
result = client.parse_result(response)
metrics = result["metrics"]