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  • Scripps
    AutoDock-GPU
    Container
    Scripps
    AutoDock-GPU

    The AutoDock Suite is a growing collection of methods for computational docking and virtual screening, for use in structure-based drug discovery and exploration of the basic mechanisms of biomolecular structure and function.

  • LayerLabelCreated
    sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENV
    PATH=/opt/AutoDock-GPU/bin:/usr/local/nvidia/bin:/usr/local/cuda/bin:/usr/local/sbin:/usr/local/bin:/usr/sbin:/usr/bin:/sbin:/bin
    		06/18/2020 5:14 PM UTC
    sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENTRYPOINT
    /usr/bin/nventry
    		06/18/2020 5:14 PM UTC
    sha256:f0d61a8cabaadd705a1fb1d8a728fcb07ca247ecabc4d6ea87258fd724398f1fCOPY
    file:c813e4e7cb2ea33631ab8258041006294b37066e906c14a49ffcfdb4eac52c5c in /usr/bin/nventry
    		06/18/2020 5:14 PM UTC
    sha256:272fc62983f45d1ab5d1166653241a060b59cd48bb405b986faa716416d1b5f1RUN
    mkdir /host_pwd
    		06/18/2020 5:14 PM UTC
    sha256:a64a90b5998f3c9992cb89ed93a601d040d8c11228c50675628a3eb363b8e5f0COPY
    multi:6de8655734fbb755d9274dcd131f15e17cb31cc8cf4fd2eea6977deded4d4fdb in /usr/src/
    		06/18/2020 5:14 PM UTC
    sha256:183adfed058602747652f165d2fdb43d240768b9c495cf554527bf6173e47dbdCOPY
    dir:81858b14aeb0e47da7426835e7ea66eb98cfa0cf58d52069793667fe0023f637 in /opt/AutoDock-GPU
    		06/18/2020 5:14 PM UTC
    sha256:43ef8bad8fb1448a80c44737498731cec736828e65135509c31bfa9bd2ff7a3cRUN
    apt-get update -y &&
  DEBIAN_FRONTEND=noninteractive apt-get install -y --no-install-recommends libgfortran3 libgomp1 &&
  rm -rf /var/lib/apt/lists/*
    		06/18/2020 5:14 PM UTC
    sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENV
    LD_LIBRARY_PATH=/usr/local/cuda/lib:/usr/local/cuda/lib64: LIBRARY_PATH=/usr/local/cuda/lib64/stubs: NVIDIA_DRIVER_CAPABILITIES=all NVIDIA_REQUIRE_CUDA=cuda>=11.0 brand=tesla,driver>=440,driver<441 brand=tesla,driver>=418,driver<419 NVIDIA_VISIBLE_DEVICES=all PATH=/usr/local/nvidia/bin:/usr/local/cuda/bin:/usr/local/sbin:/usr/local/bin:/usr/sbin:/usr/bin:/sbin:/bin
    		06/18/2020 5:14 PM UTC
    sha256:bf2a129d81636c530d3b40a11be982ec1e6d66935820c243021fed5b45494864RUN
    apt-get update &&
  apt-get install -y --no-install-recommends cuda-cudart-11-0 cuda-compat-11-0 &&
  ln -s cuda-11.0 /usr/local/cuda
    		06/18/2020 5:14 PM UTC
    sha256:5524f3032ce2412ba2d486990804b8272a957af05b5a03df62cd4a9cbc66ad44RUN
    apt-get update &&
  apt-get install -y --no-install-recommends gnupg2 wget ca-certificates software-properties-common &&
  wget --quiet https://developer.download.nvidia.com/compute/cuda/repos/ubuntu1804/x86_64/cuda-ubuntu1804.pin &&
  mv cuda-ubuntu1804.pin /etc/apt/preferences.d/cuda-repository-pin-600 &&
  apt-key adv --fetch-keys https://developer.download.nvidia.com/compute/cuda/repos/ubuntu1804/x86_64/7fa2af80.pub &&
  add-apt-repository "deb http://developer.download.nvidia.com/compute/cuda/repos/ubuntu1804/x86_64/ /"
    		06/18/2020 5:14 PM UTC

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