API reference

1. Post the inputs

   curl -X POST https://athanortools.com/api/rdkit/ \
     -H 'Content-Type: application/json' \
     -d '{
     "task": "molecule",
     "input_mode": "text",
     "job_name": "rdkit-demo",
     "smiles": "CC(=O)OC1=CC=CC=C1C(=O)O aspirin\nCN1C=NC2=C1C(=O)N(C)C(=O)N2C caffeine\nCC(C)Cc1ccc(cc1)C(C)C(=O)O ibuprofen\nCC(=O)Nc1ccc(O)cc1 paracetamol\n",
     "descriptor_set": "common",
     "standardize": false,
     "include_inchi": false,
     "hashes": false,
     "murcko_scaffold": false,
     "ring_analysis": false,
     "stereo": false,
     "substructure_smarts": "",
     "find_mcs": false,
     "mcs_timeout": 20,
     "fingerprint": "none",
     "fingerprint_bits": 2048,
     "fingerprint_radius": 2
   }'

2. Read the job back

   The response is 202 Accepted. Nothing has run yet: one job executes at a time across the whole site, and position counts how many are ahead of this one.

   {
     "ok": true,
     "job": {
       "id": "9f1c8a2be5f0417d",
       "tool": "rdkit",
       "status": "queued",
       "status_url": "/api/jobs/9f1c8a2be5f0417d/",
       "submitted_at": "2026-01-01T00:00:00+00:00",
       "started_at": null,
       "finished_at": null,
       "position": 0
     }
   }

3. Poll status_url until it settles

   That is GET /api/jobs/%3Cjob_id%3E/, returned with the job so it never has to be assembled by hand. Poll every second or so. A finished job carries either result or error, and finished jobs are dropped once enough newer ones arrive, so collect the result rather than leaving it on the server.

   curl https://athanortools.com/api/jobs/9f1c8a2be5f0417d/

   {
     "ok": true,
     "job": {
       "id": "9f1c8a2be5f0417d",
       "tool": "rdkit",
       "status": "succeeded",
       "finished_at": "2026-01-01T00:00:02+00:00",
       "result": { "…": "whatever the tool returned" },
       "license": { "type": "…", "details": "…" }
     }
   }

Molecule entries

A molecule_builder field holds one entry per unique polymer, ligand, or ion entity. Tools that expose native IDs accept id in each entry; older contracts without it continue to receive chain letters (A, B, C, …) in entry order.