Dockerfile

# Use Python 3.9 slim image as base
FROM python:3.9-slim

# Set working directory
WORKDIR /app

# Install system dependencies required for RDKit and other packages
RUN apt-get update && apt-get install -y \
    gcc \
    g++ \
    libssl-dev \
    libffi-dev \
    libxml2-dev \
    libxslt-dev \
    libxrender1 \
    libxext6 \
    libfontconfig1 \
    libcairo2-dev \
    libpango1.0-dev \
    libgdk-pixbuf2.0-dev \
    libgtk-3-dev \
    && rm -rf /var/lib/apt/lists/*

# Copy requirements first for better Docker layer caching
COPY requirements.txt .

# Install Python dependencies
RUN pip install --no-cache-dir -r requirements.txt

# Copy the application code
COPY . .

# Create a non-root user for security
RUN useradd -m -u 1000 appuser && chown -R appuser:appuser /app
USER appuser

# Expose the port that Streamlit uses
EXPOSE 7860

# Set environment variables for Streamlit
ENV STREAMLIT_SERVER_ADDRESS=0.0.0.0
ENV STREAMLIT_SERVER_PORT=7860
ENV STREAMLIT_SERVER_HEADLESS=true
ENV STREAMLIT_BROWSER_GATHER_USAGE_STATS=false

# Command to run the application
CMD ["streamlit", "run", "app.py", "--server.port=7860", "--server.address=0.0.0.0"]