molclaw-denovo-sampling

name	molclaw-denovo-sampling
description	Generate new molecules de novo.
license	MIT license
metadata	{"skill-author":"PJLab"}

Molecule Generation De Novo

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 reinvent_denovo_sampling.

Generate new molecules de novo.
Args:
    n (int): Number of molecules for sampling
    lipinski (bool): Whether to apply Lipinski's rule of five filtering, default is True
    filter_preset (str): Filter preset, options: ['none', 'minimal', 'default', 'strict', 'druglike', 'all'], default is 'druglike'
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 reinvent_denovo_sampling :

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