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mcp/harbor
LangChain

molecular mcp for LangChain

io.github.andylbrummer/molecular-mcp

GPU-accelerated MCP server for molecular dynamics, N-body simulations, and particle systems

client:LangChain transport:stdio runtime:pypi

Install molecular mcp in LangChain

pip install langchain-mcp-adapters 

from langchain_mcp_adapters.client import MultiServerMCPClient

client = MultiServerMCPClient({
        "molecular-mcp": {
            "transport": "stdio",
            "command": "uvx",
            "args": ["scicomp-molecular-mcp"],
        }
})

tools = await client.get_tools()

get_tools() returns the server's tools as LangChain tools, ready for an agent. LangChain docs

molecular mcp in other clients

molecular mcp MCP server