anchor.diff:          kalign \
           tzdata \
           wget \
  -    && rm -rf /var/lib/apt/lists/*
  +    && rm -rf /var/lib/apt/lists/* \
  +    && apt-get autoremove -y \
  +    && apt-get clean
   
   # Compile HHsuite from source.
   RUN git clone --branch v3.3.0 https://github.com/soedinglab/hh-suite.git /tmp/hh-suite \
  
positive.code: ARG CUDA
  
  # Use bash to support string substitution.
  SHELL ["/bin/bash", "-c"]
  
  RUN apt-get update && DEBIAN_FRONTEND=noninteractive apt-get install -y \
          build-essential \
          cmake \
          cuda-command-line-tools-$(cut -f1,2 -d- <<< ${CUDA//./-}) \
  
negative.code:       cudatoolkit==${CUDA_VERSION} \
        pdbfixer \
        pip \
        python=3.7 \
        && conda clean --all --force-pkgs-dirs --yes
  
  COPY . /app/alphafold
  RUN wget -q -P /app/alphafold/alphafold/common/ \
    https://git.scicore.unibas.ch/schwede/openstructure/-/raw/7102c63615b64735c4941278d92b554ec94415f8/modules/mol/alg/src/stereo_chemical_props.txt
  
  # Install pip packages.
  RUN pip3 install --upgrade pip --no-cache-dir \
      && pip3 install -r /app/alphafold/requirements.txt --no-cache-dir \
      && pip3 install --upgrade --no-cache-dir \
        jax==0.3.17 \
        jaxlib==0.3.15+cuda11.cudnn805 \
        -f https://storage.googleapis.com/jax-releases/jax_cuda_releases.html
  