| 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"]
