molclaw-mol-complexity-metrics

name	molclaw-mol-complexity-metrics
description	Compute custom molecular complexity-related descriptors for a given list of SMILES strings, returning the molecular complexity score, aromatic proportion, and asphericity value for each input molecule.
license	MIT license
metadata	{"skill-author":"PJLab"}

Molecular Complexity-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_complexity.

Compute custom molecular complexity-related descriptors 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 feature keys.
        --smiles (str): A SMILES string of smiles_list
        --molecular_complexity (int): Molecular complexity
        --aromatic_proportion (float): Aromatic proportion 
        --asphericity (float): Asphericity

How to use tool calculate_mol_complexity:

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