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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
925ec5dca797a060c61e4ab365c05b2ac81a23a9fb2535760d9e46fa6146da70RUN
/bin/sh
06/18/2020 5:14 PM UTC
22fc71b868be2c95ddf39d44af5735fdbbbeb9c6081cb5e5ea7d20d74c453392ENTRYPOINT
/usr/bin/nventry
06/18/2020 5:14 PM UTC
85af65d440b8e05779ff93f1f39ed8fa1376708d026f4356ec36bf8aeddaca21COPY
file:c813e4e7cb2ea33631ab8258041006294b37066e906c14a49ffcfdb4eac52c5c in /usr/bin/nventry
06/18/2020 5:14 PM UTC
e953b8578b7512043c77435bd134067e51e51d2cc8ff189c6bda736b675ba402RUN
mkdir /host_pwd
06/18/2020 5:14 PM UTC
5696358c239eae2421800ed328d4064fd6414661a4f98706a5c522373de070a0COPY
multi:6de8655734fbb755d9274dcd131f15e17cb31cc8cf4fd2eea6977deded4d4fdb in /usr/src/
06/18/2020 5:14 PM UTC
f395a797e1103a1c680111cb75435b682922056762517337822dea90f88b047aCOPY
dir:81858b14aeb0e47da7426835e7ea66eb98cfa0cf58d52069793667fe0023f637 in /opt/AutoDock-GPU
06/18/2020 5:14 PM UTC
5288a6ad4f19aa5b3cbb88ce70a524f27dd10f2c79d5ec530f99710f90afc8fcRUN
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
e856b0fd5c1047a4e0425976c9f446b0c303c79dbfbbb7b4b31df99e1f685aceENV
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
bb63dfca9741936eedfbc8ae183ce3216eb45fc0c8bc280231360698b798b14aRUN
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
b7f65d2099d848e815fbdbcb2e71009d34f6071a39c98028a5858ba8832f218cRUN
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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