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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"]
    		08/19/2021 6:12 PM UTC
    sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4RUN
    /bin/bash -c #(nop) ENV UCX_LOG_LEVEL=error
    		08/19/2021 6:12 PM UTC
    sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4RUN
    /bin/bash -c #(nop) ENV PYTHONPATH=/opt/nvidia/cheminfomatics/common/generated:
    		08/19/2021 6:12 PM UTC
    sha256:c495ea95d886a7418b7422b41cb65dcfafd2fd5142d9bf4bc59829898a1106d4RUN
    /bin/bash -c cd /opt/nvidia/cheminfomatics/cuchem; pip install -r requirements.txt
    		08/19/2021 6:12 PM UTC
    sha256:eea507b7795e39b9f3daa434f034d0041a2a900fb07cb1e5bca6ad8f5632cef8RUN
    /bin/bash -c cd /opt/nvidia/cheminfomatics/common; pip install .
    		08/19/2021 6:12 PM UTC
    sha256:40eaf5032c57ff1fff4d9acdc2cdcd34e372cbe970e0ff1787cc455f220f8d55RUN
    /bin/bash -c #(nop) COPY dir:6b5453a3158270d184030977fb91194223fe2d2ec15e7aa750c78134993885f4 in /opt/nvidia/cheminfomatics
    		08/19/2021 6:12 PM UTC
    sha256:a6ec74e460ee7f04757e8c056311bb2d31de3607b7df8f0980c192c4d6119953RUN
    /bin/bash -c echo "source activate cuchem" > /etc/bash.bashrc
    		07/23/2021 8:31 PM UTC
    sha256:cd777735f362b0122c2783ac304c1a1a92a92ccb4b054d915325da6cd82d0b00RUN
    /bin/bash -c source activate cuchem &&
  python3 -m ipykernel install --user --name=cuchem
    		07/23/2021 8:31 PM 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
    		07/23/2021 8:31 PM UTC
    sha256:c91bb98e575f06e1c8092e3f0eef20ab07af1416c7f8701e4fbbb5277ecf066aRUN
    /bin/bash -c conda env create --name cuchem -f /tmp/env.yml &&
  rm /tmp/env.yml &&
  conda clean -afy
    		07/23/2021 8:31 PM UTC

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