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“aspirin”

1. resolve_nameOPSIN, PubChem

   Ground the structure

   Start from a name, identifier, trusted SMILES or a DECIMER reading, and record where it came from. The model never invents SMILES.

   Show the command and its output

   $ cdx.py call resolve_name --json '{"query": "aspirin"}'
   {"ok": true, "name": "aspirin", "smiles": "CC(=O)Oc1ccccc1C(=O)O", "formula": "C9H8O4",
    "mw": 180.159, "exact_mass": 180.0423, "source": "reagent_db", …}

   CC(=O)Oc1ccccc1C(=O)O

2. buildACS Document 1996

   Draw natively

   Build CDXML that keeps stereo, charge and isotope information. Atoms, bonds and text stay editable in ChemDraw.

   Show the command and its output

   $ cat aspirin.json
   {"objects": [{"type": "molecule", "smiles": "CC(=O)Oc1ccccc1C(=O)O", "at": [80, 60]}]}
   $ cdx.py build aspirin.json aspirin.cdxml
   {"cdxml": "…/aspirin.cdxml", "ok": true}

   aspirin.cdxml

3. renderChemDraw, 300 dpi

   Render and look

   ChemDraw itself renders the file, and the agent opens the image to check labels, arrows, charges and crossings.

   Show the command and its output

   $ cdx.py render aspirin.cdxml
   {"source": "…/aspirin.cdxml", "png": "…/aspirin.png", "ok": true}

   aspirin.png

4. readbackChemScript, RDKit

   Read it back

   The saved file is read again to confirm the chemistry written is the chemistry intended. When readers disagree, the agent says so.

   Show the command and its output

   $ cdx.py chemscript-info aspirin.cdxml
   Type:    structure
   Name:    2-acetoxybenzoic acid
   Formula: C9H8O4
   SMILES:  CC(OC1=CC=CC=C1C(O)=O)=O
   InChI:   InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)
   Atoms:   13
   Bonds:   13

   C₉H₈O₄ matches the input ✓