| --- |
| 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. |
|
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| ## 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`. |
|
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| ## 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 |
| ``` |
|
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| ## HTTP client connection |
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| Run MCP in HTTP mode: |
|
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| ```bash |
| cd rdkit/mcp_output |
| MCP_TRANSPORT=http MCP_PORT=7860 python start_mcp.py |
| ``` |
|
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| MCP endpoint: |
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| `http://localhost:7860/mcp` |
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| In Docker / HuggingFace Spaces, this service is started by: |
|
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| ```bash |
| python rdkit/mcp_output/start_mcp.py |
| ``` |
|
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| with `MCP_TRANSPORT=http` and `MCP_PORT=7860` preconfigured. |
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|
