README.md

metadata

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

deepchem MCP Service

This deployment packages a FastMCP wrapper around the DeepChem Python repository and exposes practical tools for molecular featurization, dataset loading, split generation, and metrics.

Available Tools

• health_check
• list_modules
• list_symbols
• featurize_smiles
• split_indices
• classification_metrics
• load_molnet_dataset

See detailed parameter and usage docs in deepchem/mcp_output/README_MCP.md.

Local stdio (Claude Desktop / CLI)

cd deepchem/mcp_output
python start_mcp.py

Or run plugin entry directly:

cd deepchem/mcp_output/mcp_plugin
python main.py

HTTP MCP (Docker / remote)

MCP_TRANSPORT=http MCP_PORT=8000 python deepchem/mcp_output/start_mcp.py

MCP endpoint:

• http://localhost:8000/mcp

HuggingFace Spaces (Docker)

This package is configured for HF Spaces Docker runtime:

• service port: 7860
• Docker entrypoint: python deepchem/mcp_output/start_mcp.py
• HTTP MCP endpoint: /mcp