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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
675ca0dd42a1ffdc4a27044fb85c081d38b767c62703fde7246ae02465185041RUN
/bin/sh
06/18/2020 5:14 PM UTC
1f3235de8b95508d5002e435558b56a66f126292d82c0edc9b723d0ee59b816eENTRYPOINT
/usr/bin/nventry
06/18/2020 5:14 PM UTC
4865082261eef1339102c94706a6a2e1194df94537cceda3ba237338b5f5ec6aCOPY
file:c813e4e7cb2ea33631ab8258041006294b37066e906c14a49ffcfdb4eac52c5c in /usr/bin/nventry
06/18/2020 5:14 PM UTC
f38e2663e524fce36e9bc2b54f08612b4ae164be9c396571204f35cbe363213bRUN
mkdir /host_pwd
06/18/2020 5:14 PM UTC
b72cd2d677073d3812689cba55d67182324574250e657d7804df7059fb2a20aaCOPY
multi:6de8655734fbb755d9274dcd131f15e17cb31cc8cf4fd2eea6977deded4d4fdb in /usr/src/
06/18/2020 5:14 PM UTC
ba7a0966a96be3acc7f13d16b2dcedaffced17ebd860f2bbb742023123177259COPY
dir:81858b14aeb0e47da7426835e7ea66eb98cfa0cf58d52069793667fe0023f637 in /opt/AutoDock-GPU
06/18/2020 5:14 PM UTC
3f91537878d87f7522fa554dbd7b460aea76b458e660af81100bad1d7f57ee7fRUN
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
94d2ef62d197256bced0c69ff66a58eb6567c5073c96687804abee96bf775b58ENV
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
f8b05499997ac635b53c8ea8175097b32ccac6fc9e6e584aec39dfeb79bc8f1dRUN
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
88cdb516eda23a622238a5daaf15f40840a780b8e2310231615ffedaba69bf0dRUN
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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