molclaw-mol-structure-metrics

name	molclaw-mol-structure-metrics
description	Compute a set of molecular structure complexity descriptors for a list of SMILES strings, returning detailed metrics for each molecule including the number of rotatable bonds, total/aromatic/aliphatic/saturated rings, heteroatoms, and bridgehead atoms, as well as the fraction of sp³-hybridized carbon atoms (Fsp³).
license	MIT license
metadata	{"skill-author":"PJLab"}

Molecular Structure 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_structure_complexity.

Compute a set of molecular structure complexity 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
        --num_rotatable_bonds (int): Number of rotatable bonds
        --num_rings (int): Number of total rings
        --num_aromatic_rings (int): Number of aromatic rings
        --num_aliphatic_rings (int): Number of aliphatic rings
        --num_saturated_rings (int): Number of saturated rings
        --num_heteroatoms (int): Number of heteroatoms
        --fraction_csp3 (float): The fraction of sp³-hybridized carbon atoms (Fsp³)
        --num_bridgehead_atoms (int): Number of bridgehead atoms

How to use tool calculate_mol_structure_complexity:

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