Tools · Cheminformatics & Structure
Reaction Atom Mapper
Atom-map reaction SMILES and check element, charge, and stereochemistry balance
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 | 5 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, JSON
Outputs
- ArchiveZIP
- TableCSV
- TableCSV
- TableCSV
References
The method behind it.
- Philippe Schwaller, Benjamin Hoover, Jean-Louis Reymond et al. (2021). Extraction of organic chemistry grammar from unsupervised learning of chemical reactions. Science Advances. doi:10.1126/sciadv.abe4166 (opens in a new tab)
- Connor W. Coley, William H. Green, Klavs F. Jensen (2019). RDChiral: An RDKit Wrapper for Handling Stereochemistry in Retrosynthetic Template Extraction and Application. Journal of Chemical Information and Modeling. doi:10.1021/acs.jcim.9b00286 (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": "reaction-map", "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": "reaction-map-1", "job_type": "reaction-map", "resource": "cpu", "payload": { ... }}'Cheminformatics & Structure
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