Dockerfile

# Use Python 3.13 slim image as base
FROM python:3.13-slim

# Set working directory
WORKDIR /app

# Install system dependencies needed for RDKit and other packages
RUN apt-get update && apt-get install -y \
    gcc \
    g++ \
    libxrender1 \
    libxext6 \
    libx11-6 \
    libxrandr2 \
    libxinerama1 \
    libxi6 \
    libxfixes3 \
    libxcursor1 \
    libxcomposite1 \
    libxdamage1 \
    libxss1 \
    libxtst6 \
    libgconf-2-4 \
    libasound2 \
    libpangocairo-1.0-0 \
    libatk1.0-0 \
    libcairo-gobject2 \
    libgtk-3-0 \
    libgdk-pixbuf2.0-0 \
    && rm -rf /var/lib/apt/lists/*

# Install uv package manager
RUN pip install uv

# Copy dependency files first for better Docker layer caching
COPY pyproject.toml ./
COPY uv.lock ./

# Sync dependencies using uv
RUN uv sync

# Copy the rest of the application files
COPY . .

# Expose the Streamlit default port
EXPOSE 8501

# Set environment variables for Streamlit
ENV STREAMLIT_SERVER_PORT=8501

# Run the Streamlit application
CMD ["uv", "run", "streamlit", "run", "app.py", "--server.port", "8501"]