القائمة
Visualize drug-protein complexes using build_viewer.py, PubChem, and OpenFold3 NIM. Use when asked to show a molecular structure, drug target, or protein visualization.
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استنادا إلى تصنيف SOC المهني
| name | molecular-viz |
| description | Visualize drug-protein complexes using build_viewer.py, PubChem, and OpenFold3 NIM. Use when asked to show a molecular structure, drug target, or protein visualization. |
| metadata | {"openclaw":{"requires":{"bins":["python3","curl"]}}} |
Generate 3D protein-ligand visualizations using the build_viewer.py script. The script handles the full pipeline:
--sequence manually)Simplest form (target auto-resolved):
python /sandbox/clinical-intelligence/scripts/build_viewer.py --drug metformin
With explicit sequence (for drugs not in the built-in table):
python /sandbox/clinical-intelligence/scripts/build_viewer.py --drug drugname --sequence AMINOACIDSEQ --title "Custom Title"
| Flag | Required | Description |
|---|---|---|
--drug | Yes | Drug name for PubChem SMILES lookup (e.g. metformin) |
--sequence | No | Amino acid sequence of protein target. Auto-resolved if omitted. |
--title | No | Custom viewer title |
--output | No | Custom output path (defaults to ~/.openclaw/canvas/{drug}_complex.html) |
--openfold-host | No | Override OpenFold3 host IP (defaults to 172.17.0.1) |
The script knows these drugs and auto-resolves their protein targets:
| Drug | Target protein |
|---|---|
| metformin | Insulin B-chain |
| atorvastatin | HMG-CoA reductase |
| rosuvastatin | HMG-CoA reductase |
| lisinopril | ACE |
| enalapril | ACE |
| losartan | Angiotensin II receptor type 1 |
| amlodipine | L-type calcium channel Cav1.2 |
| empagliflozin | SGLT2 |
| semaglutide | GLP-1 receptor |
For any drug in this table, just pass --drug and the script does the rest.
If the drug is not listed, the script exits with an error and prints the list of known drugs. In that case, you need to provide --sequence explicitly. Tell the user the drug is not in the built-in table and that you need a protein target sequence to proceed.
Biologics, enzyme mixtures, or complex formulations that PubChem cannot resolve to a single SMILES (e.g. pancrelipase, insulin glargine) will still get protein-only structure prediction -- the script handles this gracefully by predicting without a ligand.
The script saves an HTML viewer to canvas. Link it in your response as a markdown hyperlink:
[View 3D structure](http://localhost:18789/__openclaw__/canvas/metformin_complex.html)
The viewer header displays OpenFold3 scores:
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