| 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"]
