Dockerfile

FROM python:3.13.5-slim

WORKDIR /app

RUN apt-get update && apt-get install -y \
    build-essential \
    curl \
    git \
    && rm -rf /var/lib/apt/lists/*

# Copy requirements first for better caching
COPY requirements.txt ./
RUN pip3 install --no-cache-dir -r requirements.txt

# Copy application files
COPY app.py ./
COPY model.py ./
COPY dataset.py ./
COPY server_infer.py ./
COPY server_train.py ./
COPY train.py ./
COPY train_ddp.py ./

# Copy model checkpoints and data
COPY SaProt_650M_AF2/ ./SaProt_650M_AF2/
COPY ChemBERTa-zinc-base-v1/ ./ChemBERTa-zinc-base-v1/
COPY drug_target_activity/ ./drug_target_activity/

EXPOSE 8501

HEALTHCHECK CMD curl --fail http://localhost:8501/_stcore/health

ENTRYPOINT ["streamlit", "run", "app.py", "--server.port=8501", "--server.address=0.0.0.0", "--server.enableCORS=false", "--server.enableXsrfProtection=false", "--server.maxUploadSize=200"]