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Generate new peptide molecules sampling from the input peptide sequence.
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Basierend auf der SOC-Berufsklassifikation
Predict the ADMET (absorption, distribution, metabolism, excretion, and toxicity) properties of the input molecules.
Predict binding affinity between target protein sequence and small molecule SMILES using Boltz-2.
Predict protein structures with Chai-1 from sequence or FASTA input and return model scoring summaries.
Chroma toolkit skill covering chroma_monomer for single-chain generation, chroma_complex for multi-chain assembly generation, and chroma_symmetry for symmetry-constrained protein design.
Retrieve SMILES strings from PubChem database using compound names.
Generate new molecules de novo.
| name | molclaw-peptide-sampling |
| description | Generate new peptide molecules sampling from the input peptide sequence. |
| license | MIT license |
| metadata | {"skill-author":"PJLab"} |
Note:
molclaw-file-transfer before execution.molclaw-pdbfixer before execution.molclaw-scp-server to complete tool invocation.The description of tool pepinvent_peptide_sampling_by_peptide.
Generate new peptide molecules sampling from the input peptide sequence.
Args:
peptide (str): SMILES representation of a peptide sequence, with amino acid residues separated by '|?|', e.g., 'N[C@@H](CCCCN)C(=O)|?|N[C@@H](CC(C)C)C(=O)|?|N[C@@H](CCCNC(=N)N)C(=O)'
n (int): Number of molecules for sampling
filter_preset (str): Filter preset, options: ['none', 'minimal', 'default', 'strict'], default is 'default'
mw_min (float): Minimum molecular weight, default is 0.0
mw_max (float): Maximum molecular weight, default is 0.0
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 pepinvent_peptide_sampling_by_peptide :
response = await client.session.call_tool(
"pepinvent_peptide_sampling_by_peptide",
arguments={
"peptide": smiles,
"n": n,
"filter_preset": filter_type,
"mw_min": mw_min,
"mw_max": mw_max
}
)
result = client.parse_result(response)
output_smiles_list = result["output_smiles_list"]