Chemical spaces and capabilities

Call GET /api/v2/catalog at runtime. Each library reports its immutable release, product/synthon/ reaction counts, search scorers, substructure coverage, sampling method, property/preset/pattern registries, predicted-property endpoints and acquisition operations, price availability, exact or approximate fidelity, synchronous limits, and durable-run budgets.

curl 'https://api.deepmedchem.com/api/v2/catalog' \
  --header "x-api-key: $DMC_API_KEY"

Capabilities are release-specific and are derived from the signed assets loaded by the worker. Never assume every database supports substructure, constrained sampling, a predictive model, or the same distribution. An unsupported combination fails validation instead of being ignored. Store database_id plus returned release_id for reproducibility. Predicted-property entries include their model version, units, and experimental-acquisition-only qualification; currently advertised operations support only ranked similarity shortlist acquisition.

Enamine filtered population

Production and development use enamine-real-v5a@2026-09-06.2 by default. In the Python SDK, database="enamine" selects this release. It replaces the larger 336.72B normalized population with the historical approximately 95B source population.

The updated estimate is 93.41B source reagent combinations, with a 95% Monte Carlo interval of 93.19–93.63B, based on 18.7 million draws. These are not unique molecular graphs. The catalog's population object records the definition, limits, estimate, and confidence interval; SDK 0.3.0b4 marks estimated counts with ~.

Every operation selects the first assemblable source topology and then enforces MW ≤500, logP ≤5, HBA ≤10, HBD ≤5, rotatable bonds ≤10, and TPSA ≤140 Ų on the assembled product. Sampling, similarity, substructure, selections, and runs use the same population without a client-side preset. Sampling is not uniform over unique molecular graphs. Price estimates remain available.

Enamine advertises capabilities.search_substructure=true; all 326 route partitions have native indexes, and final products are checked against the original query. This reconstruction is not identical to BioSolveIT's official REAL95B collection.

Prices

When available, every result includes price as a positive whole number of US dollars. The default context is delivery to the United States. A missing or unsupported price is null, never zero. The catalog advertises support through pricing.available.

Prices are estimates. Request a binding quote from the vendor before ordering.