Dockerfile

# Start with a lightweight Python base for CPU
FROM python:3.10-slim

# Set environment variables
ENV PYTHONUNBUFFERED=1
ENV HF_HOME=/tmp/huggingface

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

# Install Python dependencies
RUN pip install --upgrade pip && \
    pip install gradio==4.20.0 huggingface_hub==0.19.4 && \
    pip install biopython scikit-learn numpy pandas

WORKDIR /app

COPY . .

# Set permissions for the output directory where PDB files are saved
RUN mkdir -p /app/output && chmod 777 /app/output

# Expose Gradio port
EXPOSE 7860

CMD ["python3", "app.py"]