Molecular MCP Server

What the code does

We read the source, 5 d ago · rules 995398eba69f

A value the model can set ends up inside a file or shell call. That is not a flaw by itself — for a terminal server it is the job — but it is where things go wrong when it is not.

            arr = ensure_array(eval(func_str, namespace).astype(dtype), use_gpu=use_gpu)  # noqa: PGH001

Found in continuous integration, deployment or infrastructure files, or in a neighbouring package of the same monorepo. None of this is installed when you add the server: it describes how the project is built and released. We list it because a leaked key in a build pipeline is still a real problem, but it is not something this server does on your machine.

            arr = ensure_array(eval(func_str, namespace).astype(dtype), use_gpu=use_gpu)  # noqa: PGH001

Is this your server and something here is wrong? Tell us — corrections are free and do not require a plan.

Connect this server

This server runs on your own machine — install it with the package manager and the client starts it for you. Package name taken from the official registry entry.

claude mcp add molecular-mcp -- uvx scicomp-molecular-mcp

{
  "mcpServers": {
    "molecular-mcp": {
      "command": "uvx",
      "args": [
        "scicomp-molecular-mcp"
      ]
    }
  }
}

[mcp_servers.molecular-mcp]
command = "uvx"
args = ["scicomp-molecular-mcp"]

{
  "mcpServers": {
    "molecular-mcp": {
      "command": "uvx",
      "args": [
        "scicomp-molecular-mcp"
      ]
    }
  }
}

{
  "servers": {
    "molecular-mcp": {
      "type": "stdio",
      "command": "uvx",
      "args": [
        "scicomp-molecular-mcp"
      ]
    }
  }
}