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Tools · Cheminformatics & Structure

Small-Molecule Force-Field Parameterizer

Assign OpenFF Sage force-field parameters and partial charges to small molecules as reusable, validated systems

Open in the appRun via API

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.

Small-Molecule Force-Field Parameterizer: reservation per run, USD
HardwareTypical runtimeBasicStarterProEnterprise
CPUDefault15 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.

  1. 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)
  2. 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": { ... }}'
Payload fields and examples in the docs

Cheminformatics & Structure

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