Molecular Properties Calculation

import asyncio
import json
from fastmcp import Client
from fastmcp.client.transports import StreamableHttpTransport

class ChemicalToolsClient:
    """Chemical Tools MCP Client using FastMCP"""

    def __init__(self, server_url: str, headers: dict = None):
        self.server_url = server_url
        self.headers = headers or {}
        self.client = None

    async def connect(self):
        """Establish connection and initialize session"""
        print(f"Connecting to: {self.server_url}")
        try:
            transport = StreamableHttpTransport(
                url=self.server_url,
                headers=self.headers
            )

            self.client = Client(transport)
            await self.client.__aenter__()

            print(f"✓ connect success")
            return True

        except Exception as e:
            print(f"✗ connect failure: {e}")
            import traceback
            traceback.print_exc()
            return False

    async def disconnect(self):
        """Disconnect from server"""
        try:
            if self.client:
                await self.client.__aexit__(None, None, None)
            print("✓ already disconnect")
        except Exception as e:
            print(f"✗ disconnect error: {e}")

    def parse_result(self, result):
        """Parse MCP tool call result"""
        try:
            if hasattr(result, 'content') and result.content:
                content = result.content[0]
                if hasattr(content, 'text'):
                    try:
                        return json.loads(content.text)
                    except:
                        return content.text
            return str(result)
        except Exception as e:
            return {"error": f"parse error: {e}", "raw": str(result)}

## Initialize client
HEADERS = {"SCP-HUB-API-KEY": "<your-api-key>"}

client = ChemicalToolsClient(
    "https://scp.intern-ai.org.cn/api/v1/mcp/31/SciToolAgent-Chem",
    HEADERS
)

if not await client.connect():
    print("connection failed")
    exit()

## Input: SMILES string to analyze
smiles = "CCO"  # Ethanol
print(f"=== Molecular Properties for {smiles} ===\n")

## Step 1: Calculate molecular weight
print("Step 1: Molecular Weight")
result = await client.client.call_tool(
    "SMILESToWeight",
    arguments={"smiles": smiles}
)
result_data = client.parse_result(result)
print(f"{result_data}\n")

## Step 2: Calculate molecular formula
print("Step 2: Molecular Formula")
result = await client.client.call_tool(
    "GetMolFormula",
    arguments={"smiles": smiles}
)
result_data = client.parse_result(result)
print(f"{result_data}\n")

## Step 3: Calculate exact molecular weight
print("Step 3: Exact Molecular Weight")
result = await client.client.call_tool(
    "GetExactMolceularWeight",
    arguments={"smiles": smiles}
)
result_data = client.parse_result(result)
print(f"{result_data}\n")

## Step 4: Count atoms
print("Step 4: Atom Count")
result = await client.client.call_tool(
    "GetAtomsNum",
    arguments={"smiles": smiles}
)
result_data = client.parse_result(result)
print(f"{result_data}\n")

## Step 5: Count heavy atoms
print("Step 5: Heavy Atom Count")
result = await client.client.call_tool(
    "GetHeavyAtomsNum",
    arguments={"smiles": smiles}
)
result_data = client.parse_result(result)
print(f"{result_data}\n")

await client.disconnect()