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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; ./launch.sh start"]
    		07/23/2021 7:34 PM UTC
    sha256:e7dc168f5692d9366698a52fecdf0befce9479b22ab8cf007ee3590676e5bd74RUN
    /bin/bash -c apt-get upgrade -y
    		07/23/2021 7:34 PM UTC
    sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4RUN
    /bin/bash -c #(nop) ENV UCX_LOG_LEVEL=error
    		07/23/2021 7:34 PM UTC
    sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4RUN
    /bin/bash -c #(nop) ENV PYTHONPATH=/opt/nvidia/cheminfomatics/common/generated:
    		07/23/2021 7:34 PM UTC
    sha256:ba877e6a7fc35370dcdf5d4d865cecc4d9a1482434c646b14d42a23122ce7734RUN
    /bin/bash -c cd /opt/nvidia/cheminfomatics/cuchem; pip install -r requirements.txt
    		07/23/2021 7:34 PM UTC
    sha256:e213aae6f86a782f7444df46649e513ab7b70b23554c9de65fc8a5d453fc2346RUN
    /bin/bash -c cd /opt/nvidia/cheminfomatics/common; pip install .
    		07/23/2021 7:34 PM UTC
    sha256:a3cdea055dd7300fe8250f5664049c3fe3ca475026f86d173527ab6200d63ac2RUN
    /bin/bash -c #(nop) COPY dir:19b41f9b4517cc0f061a67f14a643fadd9f168dfc9de81ba914efe30bf2443d3 in /opt/nvidia/cheminfomatics
    		07/23/2021 7:34 PM UTC
    sha256:9e5cd49bf4d702dcc45f1e68a46b5ad5332e26be3cf7e50caa586ca3ac633366RUN
    /bin/bash -c #(nop) ADD 3c669d3bf80c5a3ede28bfe3cabf81fcb8936ef45bc57efd4b6d99a1dd19c514 in skipcache
    		07/23/2021 7:34 PM UTC
    sha256:8744a49622f845dc377f20283026960efcd777c71e180d539dc5e8b07bd7863cRUN
    /bin/bash -c echo "source activate cuchem" > /etc/bash.bashrc
    		07/23/2021 6:05 PM UTC
    sha256:aa919c4e1a137d083d08005788c30ca53abc53b53a1190647c42b99812b679faRUN
    /bin/bash -c source activate cuchem &&
  python3 -m ipykernel install --user --name=cuchem
    		07/23/2021 6:05 PM UTC

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