tooluniverse-chemical-sourcing
Chemical Compound Sourcing & Procurement
Pipeline for identifying, sourcing, and purchasing chemical compounds from commercial vendors. Resolves compound identity through PubChem/ChEMBL, searches multiple vendor databases (ZINC, Enamine, eMolecules, Mcule), compares pricing and availability, and identifies purchasable analogs when exact compounds are unavailable.
Guiding principles:
- Identity first -- confirm the compound's structure (SMILES, InChI) before searching vendors; names can be ambiguous
- Multi-vendor comparison -- always check multiple sources; pricing and stock vary significantly
- Analog fallback -- if the exact compound is unavailable, search for close analogs
- Purity and quantity awareness -- note catalog purity grades and minimum order quantities
- Structure over name -- vendor searches by SMILES/InChI are more reliable than name searches
- English-first queries -- use English compound names in tool calls
LOOK UP, DON'T GUESS
When uncertain about any scientific fact, SEARCH databases first rather than reasoning from memory. A database-verified answer is always more reliable than a guess.
COMPUTE, DON'T DESCRIBE
When analysis requires computation (statistics, data processing, scoring, enrichment), write and run Python code via Bash. Don't describe what you would do — execute it and report actual results. Use ToolUniverse tools to retrieve data, then Python (pandas, scipy, statsmodels, matplotlib) to analyze it.
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