pubchem-database

原文涵盖的主题

• PubChem Database
• Overview
• When to Use This Skill
• Core Capabilities
• 1. Chemical Structure Search
• 2. Property Retrieval
• 3. Similarity Search
• 4. Substructure Search

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. 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 Search for compounds using multiple identifier types: By Chemical Name: By CID (Compound ID): By SMILES: By InChI: By Molecular Formula: Retrieve molecular properties for compounds using either high-level or low-level approaches: Using PubChemPy (Recommended): Get Specific Properties: Batch Property Retrieval: Available Properties: MolecularFormula, MolecularWeight,

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