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ghh1125/rdkit

sourceHugging Facemitupdated 6mo agoView on Hugging Face
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App README

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)

bash
cd rdkit/mcp_output
python mcp_plugin/main.py

or

bash
cd rdkit/mcp_output
MCP_TRANSPORT=stdio python start_mcp.py

HTTP client connection

Run MCP in HTTP mode:

bash
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:

bash
python rdkit/mcp_output/start_mcp.py

with MCP_TRANSPORT=http and MCP_PORT=7860 preconfigured.