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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)
```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.
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