FROM python:3.12

LABEL maintainer="Omic"
LABEL description="PRODIGY - PROtein binDIng enerGY prediction"
LABEL version="2.4.0"

# Set environment variables
ENV DEBIAN_FRONTEND=noninteractive
ENV PYTHONUNBUFFERED=1

# Install system dependencies required for freesasa compilation
RUN apt-get update -y && \
    apt-get install -y --no-install-recommends \
    build-essential \
    gcc \
    g++ \
    make \
    procps \
    && rm -rf /var/lib/apt/lists/*

# Upgrade pip
RUN pip install --no-cache-dir --upgrade pip

# Install PRODIGY and its dependencies
# Dependencies: biopython>=1.80, freesasa>=2.2.1, numpy>=2
RUN pip install --no-cache-dir \
    "biopython>=1.80" \
    "freesasa>=2.2.1" \
    "numpy>=2"

# Install PRODIGY
RUN pip install --no-cache-dir prodigy-prot==2.4.0

# Verify installation
RUN prodigy --help

# Set working directory
WORKDIR /data

CMD ["prodigy", "--help"]