start.sh

#!/bin/bash
# Docking@HOME Quick Start Script for Linux/Mac
# Authors: OpenPeer AI, Riemann Computing Inc., Bleunomics, Andrew Magdy Kamal

echo ""
echo "========================================================================"
echo "                        Docking@HOME v1.0"
echo "                   Molecular Docking Platform"
echo "========================================================================"
echo ""

# Check if Python is installed
if ! command -v python3 &> /dev/null; then
    echo "[ERROR] Python 3 is not installed"
    echo "Please install Python 3.8+ from: https://www.python.org/downloads/"
    exit 1
fi

echo "[OK] Python found: $(python3 --version)"
echo ""

# Check if virtual environment exists
if [ ! -d "venv" ]; then
    echo "Creating virtual environment..."
    python3 -m venv venv
    echo "[OK] Virtual environment created"
    echo ""
fi

# Activate virtual environment
source venv/bin/activate

# Check if requirements are installed
python -c "import fastapi" &> /dev/null
if [ $? -ne 0 ]; then
    echo "Installing dependencies..."
    echo "This may take a few minutes..."
    echo ""
    pip install -r requirements.txt
    echo ""
    echo "[OK] Dependencies installed"
    echo ""
fi

echo "[OK] All dependencies ready"
echo ""

# Start the server
echo "Starting Docking@HOME Server..."
echo ""
echo "The GUI will open in your browser automatically"
echo "Press Ctrl+C to stop the server"
echo ""
echo "========================================================================"
echo ""

python start.py --host localhost --port 8080