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  • NVIDIA
    Cheminformatics Demo
    Container
    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:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4RUN
    /bin/bash -c #(nop) CMD ["/bin/bash" "-c" "cd /opt/nvidia/cheminfomatics; /opt/nvidia/cheminfomatics/launch.sh dash"]
    		04/21/2021 1:58 AM UTC
    sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4RUN
    /bin/bash -c #(nop) EXPOSE 5000
    		04/21/2021 1:58 AM UTC
    sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4RUN
    /bin/bash -c #(nop) ENV UCX_LOG_LEVEL=error
    		04/21/2021 1:58 AM UTC
    sha256:ea77e1ec770a04bc4432182778409cdfefd4542d16e089757d8faba1dc304634RUN
    /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
    sha256:e6713fe1dc0f7a1baef3728855448a4d8f6df89d9c62da21e0d9a3271abe0177RUN
    /bin/bash -c #(nop) ADD 02c977ece49c9340fc889a3d901313abbaff93851bb390f8a45108f9044c6e67 in skipcache
    		04/21/2021 1:58 AM UTC
    sha256:a51fdb2ada4bc692e223f64068a98f56539ea4226ead6eb2d6ef842b4408cc77RUN
    /bin/bash -c echo "source activate cuchem" > /etc/bash.bashrc
    		04/21/2021 12:22 AM UTC
    sha256:7cb3369d8b59933b2497ae224977ad41a79ac07153c5f5b36006624b0350db92RUN
    /bin/bash -c source activate cuchem &&
  python3 -m ipykernel install --user --name=cuchem
    		04/21/2021 12:22 AM UTC
    sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4RUN
    /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
    sha256:56f83f51cc703447ebbe1ad49b59a8ed531f454a97f01cd6d94db9b67fbc9ed9RUN
    /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
    sha256:2c499cbcb07c2a54679fd7e85e7606e40ca15c77b383dbf7cd536e430cd23cc2RUN
    /bin/bash -c #(nop) COPY file:dcac3e127484dde5970572a09c101745248f8a05b250c1dd98aabc15d15796a7 in /tmp
    		04/21/2021 12:02 AM UTC

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