Skip to main content
All tools

Tools · Cheminformatics & Structure

Retrosynthesis

Propose ranked one-step or short-route retrosynthetic disconnections and building blocks from target SMILES

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.

Retrosynthesis: 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)SMILES

Outputs

  • ArchiveZIP
  • MoleculesSMILES
  • TableCSV

References

The method behind it.

  1. Samuel Genheden, Amol Thakkar, Veronika Chadimová et al. (2020). AiZynthFinder: a fast, robust and flexible open-source software for retrosynthetic planning. Journal of Cheminformatics. doi:10.1186/s13321-020-00472-1 (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": "retrosynthesis", "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": "retrosynthesis-1", "job_type": "retrosynthesis", "resource": "cpu", "payload": { ... }}'
Payload fields and examples in the docs

Cheminformatics & Structure

Related tools

All tools