---
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.