CDK Python Wrapper MCP Server

Example Use Cases

• 1

  Search chemical compound structures and identifiers by name.

• 2

  Convert between SMILES, InChI, and InChI key formats.

• 3

  Retrieve compound properties and generate structural visualizations.

Description

This MCP server leverages the cdk_pywrapper Python package to allow large language models (LLMs) to search for chemical compounds by name, retrieve SMILES strings, convert between chemical identifiers (SMILES, InChI, InChI key), and obtain compound properties and structure visualizations. It integrates with external databases such as UNII, Chembl, and Guide to Pharmacology to enrich compound information. The server facilitates cheminformatics tasks within LLM workflows, enhancing chemical data accessibility and usability.