molclaw-rgroup-sampling

name	molclaw-rgroup-sampling
description	Generate new molecules sampling from the input scaffold.
license	MIT license
metadata	{"skill-author":"PJLab"}

Molecule Generation from Scaffold

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 libinvent_rgroup_sampling_by_scaffold.

Generate new molecules sampling from the input scaffold.
Args:
    scaffold (str): Input scaffold SMILES string containing R-group position markers such as [*:1], [*:2], etc. e.g., 'c1ccc([*:1])cc1C(=O)N[*:2]'
    n (int): Number of molecules for sampling
    lipinski (bool): Required flag controlling Lipinski filtering (commonly True)
    filter_preset (str): Required filter preset; options: ['none', 'minimal', 'default', 'strict'] (commonly 'default')
Return:
    status (str): success/error
    msg (str): message
    save_smiles_file (str): Path to the saved SMILES file
    output_smiles_list (List[str]): List of generated SMILES strings

How to use tool libinvent_rgroup_sampling_by_scaffold :

response = await client.session.call_tool(
    "libinvent_rgroup_sampling_by_scaffold",
    arguments={
        "scaffold": scaffold,
        "n": n,
        "lipinski": True,
        "filter_preset": filter_type
    }
)
result = client.parse_result(response)
output_smiles_list = result["output_smiles_list"]