run.py

#!/usr/bin/env python3
"""
HITL Drug Discovery Application Launcher

This script launches the modular drug discovery application.
It handles virtual environment activation and provides clear feedback.
"""

import sys
import os
import subprocess
from pathlib import Path

def check_virtual_env():
    """Check if we're in a virtual environment."""
    return hasattr(sys, 'real_prefix') or (hasattr(sys, 'base_prefix') and sys.base_prefix != sys.prefix)

def activate_venv_and_run():
    """Activate virtual environment and run the application."""
    project_dir = Path(__file__).parent
    venv_path = project_dir / "venv"
    
    if not venv_path.exists():
        print("❌ Virtual environment not found!")
        print("Please run: python -m venv venv")
        print("Then: source venv/bin/activate")
        print("Finally: pip install -r requirements.txt")
        return False
    
    # Try to run with virtual environment
    try:
        if os.name == 'nt':  # Windows
            activate_script = venv_path / "Scripts" / "activate.bat"
            python_exe = venv_path / "Scripts" / "python.exe"
        else:  # Unix/Linux/macOS
            activate_script = venv_path / "bin" / "activate"
            python_exe = venv_path / "bin" / "python"
        
        if python_exe.exists():
            print("🚀 Starting HITL Drug Discovery (Modular Version)...")
            print("📍 Using virtual environment:", venv_path)
            print("🌐 Application will be available at: http://localhost:7860")
            print("⏹️  Press Ctrl+C to stop the application")
            print("-" * 60)
            
            # Run the application
            subprocess.run([str(python_exe), "app.py"], cwd=project_dir)
            return True
        else:
            print("❌ Python executable not found in virtual environment!")
            return False
            
    except Exception as e:
        print(f"❌ Error running application: {e}")
        return False

def main():
    """Main launcher function."""
    print("🧬 HITL Drug Discovery Application Launcher")
    print("=" * 50)
    
    if check_virtual_env():
        print("✅ Virtual environment detected")
        print("🚀 Starting application...")
        try:
            import app
            print("🌐 Application available at: http://localhost:7860")
            print("⏹️  Press Ctrl+C to stop")
        except ImportError as e:
            print(f"❌ Import error: {e}")
            print("💡 Try running: pip install -r requirements.txt")
        except Exception as e:
            print(f"❌ Error: {e}")
    else:
        print("⚠️  No virtual environment detected")
        print("🔄 Attempting to activate virtual environment...")
        if not activate_venv_and_run():
            print("\n💡 Manual setup required:")
            print("1. python -m venv venv")
            print("2. source venv/bin/activate  # (or venv\\Scripts\\activate on Windows)")
            print("3. pip install -r requirements.txt")
            print("4. python app.py")

if __name__ == "__main__":
    main()