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NVIDIA
NVIDIA
Cheminformatics Demo
Container
NVIDIA
NVIDIA
Cheminformatics Demo

Real-time interactive search of chemical space is useful in the pursuit of novel chemical entities. This application demonstrates searching, screening, and organizing a large chemical database of compounds.

LayerLabelCreated
sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4CONFIG
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34cf0c072617769345c844aa30e3e3b0d3e231f3245e6b06396baa934e87e5d6RUN
/bin/bash -c #(nop) EXPOSE 5000
04/21/2021 1:58 AM UTC
260fd78e4771d77e9d814813f23a0a228b4854fe69734c4cb8c949bf6ebd5c92RUN
/bin/bash -c #(nop) ENV UCX_LOG_LEVEL=error
04/21/2021 1:58 AM UTC
14e8c93c7fd3ca3b7bf1f9f8cf8081211a5e0c6511a7af19b267824325d66a45RUN
/bin/bash -c mkdir -p /opt/nvidia/ &&
  cd /opt/nvidia/ &&
  git clone --single-branch --branch master https://github.com/NVIDIA/cheminformatics.git cheminfomatics &&
  rm -rf /opt/nvidia/cheminfomatics/.git
04/21/2021 1:58 AM UTC
c7b4969efb6c178be5f9106a87a112f8f23443734c2522d7641aa05df2140178RUN
/bin/bash -c #(nop) ADD 02c977ece49c9340fc889a3d901313abbaff93851bb390f8a45108f9044c6e67 in skipcache
04/21/2021 1:58 AM UTC
b67ed19074bb8cf419068c7183664e811ba5f5780cae32b6bc826430d9b58cc4RUN
/bin/bash -c echo "source activate cuchem" > /etc/bash.bashrc
04/21/2021 12:22 AM UTC
b65e3180ce7e32e610ec02d76dea966a93bb508568c8a908dc3d9b4b9f7b7929RUN
/bin/bash -c source activate cuchem &&
  python3 -m ipykernel install --user --name=cuchem
04/21/2021 12:22 AM UTC
559a264af4234812c451a79be51c1e641a8e1be267cc9623a41b3bdb896a61dcRUN
/bin/bash -c #(nop) ENV PATH=/opt/conda/envs/cuchem/bin:/opt/conda/bin:/usr/local/nvidia/bin:/usr/local/cuda/bin:/usr/local/sbin:/usr/local/bin:/usr/sbin:/usr/bin:/sbin:/bin
04/21/2021 12:22 AM UTC
5f3b0f2b3712de77c8d7dccc691ba2f81983b442c623155e703c7c4d7d8c62e3RUN
/bin/bash -c conda env create --name cuchem -f /tmp/cuchem_rapids_0.17.yml &&
  rm /tmp/cuchem_rapids_0.17.yml &&
  conda clean -afy
04/21/2021 12:22 AM UTC
9a25f5acdef127bc6fb8d581bc434ab9496ba6e88a21a9ad96a0e5ac27cc0b7bRUN
/bin/bash -c #(nop) COPY file:dcac3e127484dde5970572a09c101745248f8a05b250c1dd98aabc15d15796a7 in /tmp
04/21/2021 12:02 AM UTC

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