Dockerfile

FROM python:3.10-slim

# Install dependencies
RUN apt-get update && apt-get install -y \
    build-essential \
    python3-dev \
    wget \
    git \
    ca-certificates \
    libxrender1 \
    libglib2.0-0 \
    libsm6 \
    libxext6 \
    libssl-dev \
    libffi-dev \
    && rm -rf /var/lib/apt/lists/*

# Install Python packages
RUN pip install --upgrade pip
RUN pip install streamlit pandas
RUN pip install rdkit-pypi
RUN pip install numpy<2.0

# Copy app files
COPY app.py /app/app.py
COPY requirements.txt /app/requirements.txt
COPY sample_molecules.csv /app/sample_molecules.csv
COPY .streamlit/config.toml /app/.streamlit/config.toml

# Set working directory
WORKDIR /app

# Set Streamlit config path after WORKDIR is set
ENV STREAMLIT_ROOT_PATH /app/.streamlit

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