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pubchem-databaselisted

Query PubChem, search by name/CID/SMILES, retrieve properties, similarity/substructure searches, bioactivity, for cheminformatics. Use when a user asks about a specific chemical, drug, or molecule.
BeyondTheProtocol/polaris · ★ 30 · Data & Documents · score 72
Install: claude install-skill BeyondTheProtocol/polaris
# PubChem Database ## Prerequisites 1. **`uv`**: Read the `uv` skill and follow its Setup instructions to ensure `uv` is installed and on PATH. 2. **User Notification**: If .licenses/pubchem_database_LICENSE.txt does not already exist in the workspace root directory then (1) prominently notify the user to check the terms at https://pubchem.ncbi.nlm.nih.gov/docs/citation-guidelines and https://pubchem.ncbi.nlm.nih.gov/docs/pug-rest, then (2) create the file recording the notification text and timestamp. ## Quick Start PubChem queries are executed via a robust Python wrapper script to respect terms-of-service and handle complex JSON parsing. This script allows safe multi-agent use of APIs. Example: Resolve a chemical name to its Compound ID (CID) ```bash uv run scripts/pubchem_api.py resolve --name "aspirin" --output result.json ``` ## Core Rules - **Use the Wrapper**: ALWAYS execute the provided helper scripts to query the database rather than accessing the database directly. The scripts automatically enforce the required rate limit gracefully. - Read the generated JSON output file, and process it with jq or code. - **Verify Facts**: ALWAYS verify information retrieved from memory with a database query if the user asks for a specific fact that can be checked in PubChem. Do not rely solely on internal knowledge. - **Notification**: If this skill is used, ensure this is mentioned in the output. ## Core Capabilities