Tools · Cheminformatics & Structure
Matched Molecular Pairs
Hussain–Rea matched pairs: chemical transforms and activity deltas from a SMILES library
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) · optionalCSV, JSON
- Molecules (list) · optionalSMILES
- Molecules (list) · optionalSMILES
Outputs
- MoleculesSMILES
- ArchiveZIP
- TableCSV
Ready-made workflows that use it
- Grow analogs from your SAR table with matched pairs, then dockMatched pairs → analogs → dockLibrary design
References
The method behind it.
- Andrew Dalke, Jérôme Hert, Christian Kramer (2018). mmpdb: An Open-Source Matched Molecular Pair Platform for Large Multiproperty Data Sets. Journal of Chemical Information and Modeling. doi:10.1021/acs.jcim.8b00173 (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": "mmp-analysis", "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": "mmp-analysis-1", "job_type": "mmp-analysis", "resource": "cpu", "payload": { ... }}'Cheminformatics & Structure
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