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Tools · Cheminformatics & Structure

Bioactivity Dataset Curator & Splitter

Normalize assay units, censoring, and replicates into SAR/QSAR datasets with scaffold, random, or time splits

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.

Bioactivity Dataset Curator & Splitter: reservation per run, USD
HardwareTypical runtimeBasicStarterProEnterprise
CPUDefault5 min$0.042$0.024$0.015$0.009

In workflows

Chain it with other steps.

Each input and output has a data kind, so the builder only connects steps that fit.

Inputs

  • Table (list)CSV, TSV, JSON

Outputs

  • ArchiveZIP
  • TableCSV
  • MoleculesSMILES
  • TableCSV
  • TableCSV

Ready-made workflows that use it

References

The method behind it.

  1. Greg Landrum, Paolo Tosco, Ricardo Rodriguez et al. (2026). RDKit: Open-source cheminformatics. Zenodo. doi:10.5281/zenodo.591637 (opens in a new tab)
  2. Guy W. Bemis, Mark A. Murcko (1996). The Properties of Known Drugs. 1. Molecular Frameworks. Journal of Medicinal Chemistry. doi:10.1021/jm9602928 (opens in a new tab)
  3. Zhenqin Wu, Bharath Ramsundar, Evan N. Feinberg et al. (2018). MoleculeNet: a benchmark for molecular machine learning. Chemical Science. doi:10.1039/c7sc02664a (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": "bioactivity-curate", "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": "bioactivity-curate-1", "job_type": "bioactivity-curate", "resource": "cpu", "payload": { ... }}'
Payload fields and examples in the docs

Cheminformatics & Structure

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