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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:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4RUN
    conda run -n rapids /bin/bash -c #(nop) CMD ["conda" "run" "-n" "rapids" "/bin/bash" "-c" "cd /opt/nvidia/cheminfomatics; ./launch.sh start"]
    		09/07/2021 5:52 PM UTC
    sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4RUN
    conda run -n rapids /bin/bash -c #(nop) ENV PYTHONPATH=./common/generated:./common:./cuchem:
    		09/07/2021 5:52 PM UTC
    sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4RUN
    conda run -n rapids /bin/bash -c #(nop) ENV UCX_LOG_LEVEL=error
    		09/07/2021 5:52 PM UTC
    sha256:fbc030b5e3e27fa6f6ea0497f1fd3d1450c2112df8c82d03d30243bf8aa6e01bRUN
    conda run -n rapids /bin/bash -c cd /opt/nvidia/cheminfomatics/cuchem; pip install -r requirements.txt
    		09/07/2021 5:52 PM UTC
    sha256:91bea5b7651ecc14bbd3d217fdae8157b6085e4d0ee81f2990c6ddf2956a080bRUN
    conda run -n rapids /bin/bash -c cd /opt/nvidia/cheminfomatics/common; pip install -r requirements.txt
    		09/07/2021 5:50 PM UTC
    sha256:79b044839d91974f081c82f3f593106e9369a293912bee1b8f81299803b84395RUN
    conda run -n rapids /bin/bash -c #(nop) COPY dir:7c7a0318c19ea728897e1bc180e5a1673e0b60ff078df078b5c8a10d38ea046f in /opt/nvidia/cheminfomatics
    		09/07/2021 5:50 PM UTC
    sha256:41cfc7921b05e572fb03747c12efe5edeb172826bd8713383c0259800f3616eaRUN
    conda run -n rapids /bin/bash -c conda install -y -c conda-forge -n rapids rdkit==2020.09.1.0
    		09/07/2021 5:50 PM UTC
    sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4RUN
    conda run -n rapids /bin/bash -c #(nop) SHELL [conda run -n rapids /bin/bash -c]
    		09/07/2021 5:48 PM UTC
    sha256:2e9c6dffb43fa321394434ccfbc215d6a617bda6d4721df84f9478848c641a63RUN
    /bin/bash -c apt-get update &&
  apt-get upgrade -y &&
  DEBIAN_FRONTEND=noninteractive apt-get install -y wget git unzip tmux &&
  rm -rf /var/lib/apt/lists/*
    		09/07/2021 5:48 PM UTC
    sha256:2be797b0338ccdabf4f17b77d84f3f844b7a73abb18b764828ae136257118cebCONFIG
    —
    		08/23/2021 12:23 AM UTC
    ...

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