Tools · Cheminformatics & Structure
Small-Molecule Force-Field Parameterizer
Assign OpenFF Sage force-field parameters and partial charges to small molecules for simulation
Hardware and price
Price per run
What a typical run reserves from your wallet: the catalog's expected runtime on each piece of hardware × your plan's per-second rate. Larger inputs reserve more, and you're charged only for the seconds the job actually runs.
| Hardware | Typical runtime | Basic | Starter | Pro | Enterprise |
|---|---|---|---|---|---|
| CPUDefault | 15 min | $0.13 | $0.072 | $0.045 | $0.027 |
In workflows
Chain it with other steps.
Each input and output has a data kind, so the builder only connects steps that fit.
Inputs
- Molecules (list)SDF, MOL2, MOLBLOCK
Outputs
- ArchiveZIP
- MoleculesSDF
- TableCSV
- Force-field systemOPENMM_XML
References
The method behind it.
- Yudong Qiu, Daniel G. A. Smith, Simon Boothroyd et al. (2021). Development and Benchmarking of Open Force Field v1.0.0—the Parsley Small-Molecule Force Field. Journal of Chemical Theory and Computation. doi:10.1021/acs.jctc.1c00571 (opens in a new tab)
- Simon Boothroyd, Pavan Kumar Behara, Owen C. Madin et al. (2023). Development and Benchmarking of Open Force Field 2.0.0: The Sage Small Molecule Force Field. Journal of Chemical Theory and Computation. doi:10.1021/acs.jctc.3c00039 (opens in a new tab)
Run via API
Submit it from your own code.
Use an API key from your account. The estimate uses your plan's rates; submitting reserves that amount from your wallet.
# Estimate the reservation for your plan (payload fields: see the API reference)
curl -X POST https://api.cognichem.com/api/v1/jobs/estimate \
-H "X-Api-Key: $COGNICHEM_API_KEY" \
-H "Content-Type: application/json" \
-d '{"job_type": "ligand-parameterize", "resource": "cpu", "payload": {}}'
# Submit (retrying with the same Idempotency-Key never submits twice)
curl -X POST https://api.cognichem.com/api/v1/jobs/submit \
-H "X-Api-Key: $COGNICHEM_API_KEY" \
-H "Idempotency-Key: $(uuidgen)" \
-H "Content-Type: application/json" \
-d '{"job_name": "ligand-parameterize-1", "job_type": "ligand-parameterize", "resource": "cpu", "payload": { ... }}'Cheminformatics & Structure
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