Connect AI Agents to SciRouter

pip install scirouter
export SCIROUTER_API_KEY="sk-sci-YOUR_KEY"

{
  "mcpServers": {
    "scirouter": {
      "command": "python",
      "args": ["-m", "scirouter.mcp"],
      "env": {
        "SCIROUTER_API_KEY": "sk-sci-YOUR_KEY"
      }
    }
  }
}

{
  "mcpServers": {
    "scirouter": {
      "command": "python",
      "args": ["-m", "scirouter.mcp"],
      "env": {
        "SCIROUTER_API_KEY": "sk-sci-YOUR_KEY"
      }
    }
  }
}

{
  "mcpServers": {
    "scirouter": {
      "command": "python",
      "args": ["-m", "scirouter.mcp"],
      "env": {
        "SCIROUTER_API_KEY": "sk-sci-YOUR_KEY"
      }
    }
  }
}

import httpx
import openai

# Get SciRouter tool schemas (OpenAI-compatible)
tools_resp = httpx.get(
    "https://scirouter.ai/v1/tools",
    headers={"Authorization": "Bearer sk-sci-YOUR_KEY"}
)
scirouter_tools = tools_resp.json()["tools"]

# Create an OpenAI assistant with SciRouter tools
client = openai.OpenAI()
assistant = client.beta.assistants.create(
    name="Science Assistant",
    instructions="You are a scientific computing assistant. Use SciRouter tools to analyze proteins, molecules, and drug candidates.",
    model="gpt-4o",
    tools=[{"type": "function", "function": t} for t in scirouter_tools]
)

print(f"Assistant created with {len(scirouter_tools)} tools")

# Handle tool calls from the assistant
def handle_tool_call(tool_name, arguments):
    """Forward OpenAI tool calls to SciRouter API."""
    response = httpx.post(
        f"https://scirouter.ai/v1/{tool_name}",
        headers={"Authorization": "Bearer sk-sci-YOUR_KEY"},
        json=arguments,
        timeout=60
    )
    return response.json()

from langchain.tools import Tool
import httpx

SCIROUTER_KEY = "sk-sci-YOUR_KEY"
BASE = "https://scirouter.ai"
HEADERS = {"Authorization": f"Bearer {SCIROUTER_KEY}"}

def fold_protein(sequence: str) -> str:
    """Predict 3D protein structure from amino acid sequence."""
    r = httpx.post(f"{BASE}/v1/proteins/fold",
                   headers=HEADERS, json={"sequence": sequence}, timeout=60)
    return r.text

def molecular_properties(smiles: str) -> str:
    """Calculate molecular properties from SMILES string."""
    r = httpx.post(f"{BASE}/v1/chemistry/properties",
                   headers=HEADERS, json={"smiles": smiles}, timeout=60)
    return r.text

def adme_predict(smiles: str) -> str:
    """Predict ADME/Tox drug properties for a molecule."""
    r = httpx.post(f"{BASE}/v1/pharma/adme",
                   headers=HEADERS, json={"smiles": smiles}, timeout=60)
    return r.text

tools = [
    Tool(name="fold_protein", func=fold_protein,
         description="Predict 3D protein structure from amino acid sequence"),
    Tool(name="molecular_properties", func=molecular_properties,
         description="Calculate molecular properties from SMILES"),
    Tool(name="adme_predict", func=adme_predict,
         description="Predict ADME/Tox properties for a molecule"),
]

# Use with any LangChain agent
from langchain.agents import initialize_agent, AgentType
from langchain_openai import ChatOpenAI

llm = ChatOpenAI(model="gpt-4o", temperature=0)
agent = initialize_agent(tools, llm, agent=AgentType.OPENAI_FUNCTIONS)
result = agent.run("What are the drug properties of aspirin?")

import httpx

class SciRouterToolkit:
    """Minimal SciRouter toolkit for custom agents."""

    def __init__(self, api_key: str):
        self.client = httpx.Client(
            base_url="https://scirouter.ai",
            headers={"Authorization": f"Bearer {api_key}"},
            timeout=60
        )

    def call_tool(self, tool_name: str, **kwargs) -> dict:
        """Call any SciRouter tool by name."""
        # Map tool names to API endpoints
        TOOL_MAP = {
            "fold_protein": ("POST", "/v1/proteins/fold"),
            "molecular_properties": ("POST", "/v1/chemistry/properties"),
            "adme_predict": ("POST", "/v1/pharma/adme"),
            "get_target": ("GET", "/v1/targets/{gene}"),
            "dock_vina": ("POST", "/v1/docking/vina"),
            # ... add more as needed
        }
        method, path = TOOL_MAP[tool_name]
        if method == "GET":
            path = path.format(**kwargs)
            return self.client.get(path).json()
        return self.client.post(path, json=kwargs).json()

    def list_tools(self) -> list:
        """Get all available tools as OpenAI function schemas."""
        return self.client.get("/v1/tools").json()["tools"]

# Usage
toolkit = SciRouterToolkit("sk-sci-YOUR_KEY")
result = toolkit.call_tool("molecular_properties", smiles="CCO")
print(result)