PubChem exports and caching
Download CSV/SDF outputs and reuse cached PubChem results in the platform.
This page covers how to get PubChem results as CSV, SDF, or JSON and how cached queries are reused. For a chat search, ask Ivy to save the results in the format you want; it writes the file in the chat's code workspace. A PubChem job submitted from the PubChem Database Search form has its own download on the job result. The fields you select most affect the outcome: exporting only what you need keeps files small and avoids the rate limits that large payloads can trigger.
PubChem exports and caching
Export only the fields you need to keep files small and avoid rate limits.
Export formats
- CSV: identifiers (CID, InChIKey), synonyms, formula, molecular weight, TPSA, HBA/HBD, rotatable bonds, logP estimates.
- SDF: structure plus selected properties for cheminformatics workflows.
- JSON: programmatic access to all returned fields when you need full fidelity.
Selecting fields
- Tell Ivy which properties you need; PubChem can return large payloads.
- Default export includes identifiers and core physicochemical properties.
Caching
- Recent queries may be cached to reduce round trips to PubChem.
- If cached, exports return immediately with the timestamp of the cached retrieval.
- Re-run the query if you need the latest data; the platform will refresh and update the cache.
Good practices
- Keep query metadata (type, filters, timestamp) alongside exports for reproducibility.
- For large sets, export in pages rather than a single massive file.
- If you need assay links, ask Ivy for the PubChem bioassay data for those CIDs before exporting.
Canvas visualization
When a PubChem search or job completes, a result card appears on the canvas as a compound data table with 2D structure depictions, following the platform's standard card shape — there's no PubChem-specific card size or border color.
Was this page helpful?
PubChem search
Look up PubChem by CID, name or structure, pull properties, run Tanimoto similarity and substructure queries, and export CSV or SDF inside PUG REST limits.
PubChem fields and properties
Which PubChem fields come back: CID, InChIKey and SMILES — the old CanonicalSMILES name returns null — plus TPSA, XLogP, stereo counts and 10 synonyms.