README.md

metadata

title: rdkit MCP Service
emoji: 🔧
colorFrom: blue
colorTo: indigo
sdk: docker
pinned: false
license: mit

rdkit MCP Service

This deployment package wraps RDKit with FastMCP and exposes core cheminformatics tools over MCP.

Available Tools

• rdkit_health
• list_rdkit_modules
• parse_smiles
• compute_descriptors
• substructure_match
• tanimoto_similarity
• morgan_fingerprint_bits

Detailed parameter documentation is in rdkit/mcp_output/README_MCP.md.

Local stdio (Claude Desktop / CLI)

cd rdkit/mcp_output
python mcp_plugin/main.py

or

cd rdkit/mcp_output
MCP_TRANSPORT=stdio python start_mcp.py

HTTP client connection

Run MCP in HTTP mode:

cd rdkit/mcp_output
MCP_TRANSPORT=http MCP_PORT=7860 python start_mcp.py

MCP endpoint:

http://localhost:7860/mcp

In Docker / HuggingFace Spaces, this service is started by:

python rdkit/mcp_output/start_mcp.py

with MCP_TRANSPORT=http and MCP_PORT=7860 preconfigured.