pubchem-database

# PubChem Database ## Overview PubChem is the world's largest freely available chemical database with 110M+ compounds and 270M+ bioactivities. Query chemical structures by name, CID, or SMILES, retrieve molecular properties, perform similarity and substructure searches, access bioactivity data using PUG-REST API and PubChemPy. ## When to Use This Skill This skill should be used when: - Searching for chemical compounds by name, structure (SMILES/InChI), or molecular formula - Retrieving molecular properties (MW, LogP, TPSA, hydrogen bonding descriptors) - Performing similarity searches to find structurally related compounds - Conducting substructure searches for specific chemical motifs - Accessing bioactivity data from screening assays - Converting between chemical identifier formats (CID, SMILES, InChI) - Batch processing multiple compounds for drug-likeness screening or property analysis ## Core Capabilities ### 1. Chemical Structure Search Search for compounds using multiple identifier types: **By Chemical Name**: ```python import pubchempy as pcp compounds = pcp.get_compounds('aspirin', 'name') compound = compounds[0] ``` **By CID (Compound ID)**: ```python compound = pcp.Compound.from_cid(2244) # Aspirin ``` **By SMILES**: ```python compound = pcp.get_compounds('CC(=O)OC1=CC=CC=C1C(=O)O', 'smiles')[0] ``` **By InChI**: ```python compound = pcp.get_compounds('InChI=1S/C9H8O4/...', 'inchi')[0] ``` **By Molecular Formula**: ```python compounds = pcp.get_compoun...