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Tools · Cheminformatics & Structure

Fingerprint Similarity & Clustering

Tanimoto nearest neighbors, Butina clustering, MaxMin diversity, and Scanpy PCA/UMAP/Leiden clustering from molecular fingerprints

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.

Fingerprint Similarity & Clustering: 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

  • Molecules (list)SMILES
  • Molecules · optionalSMILES

Outputs

  • ArchiveZIP
  • MoleculesSMILES
  • TableCSV

Ready-made workflows that use it

References

The method behind it.

  1. Darko Butina (1999). Unsupervised Data Base Clustering Based on Daylight's Fingerprint and Tanimoto Similarity: A Fast and Automated Way To Cluster Small and Large Data Sets. Journal of Chemical Information and Computer Sciences. doi:10.1021/ci9803381 (opens in a new tab)
  2. F. Alexander Wolf, Philipp Angerer, Fabian J. Theis (2018). SCANPY: large-scale single-cell gene expression data analysis. Genome Biology. doi:10.1186/s13059-017-1382-0 (opens in a new tab)
  3. V. A. Traag, L. Waltman, N. J. van Eck (2019). From Louvain to Leiden: guaranteeing well-connected communities. Scientific Reports. doi:10.1038/s41598-019-41695-z (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": "fingerprint-cluster", "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": "fingerprint-cluster-1", "job_type": "fingerprint-cluster", "resource": "cpu", "payload": { ... }}'
Payload fields and examples in the docs

Cheminformatics & Structure

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