Skip to main content
ContainersNVIDIADeepSeek-R1NVIDIALlama-3.1-Nemotron-70B-InstructNVIDIAPyTorch
CollectionsNVIDIAOmniverse Kit (FB)NVIDIADeepStream SDKNVIDIAOmniverse Kit App Streaming
ModelsNVIDIAStyleGAN3 pretrained modelsNVIDIAPeopleNetNVIDIATrafficCamNet
ResourcesNVIDIARiva Skills Quick Start
Helm ChartsNVIDIAGPU OperatorNVIDIANVIDIA NIM Operator
  • 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" "/opt/nvidia/cheminfomatics/launch.sh dash"]
    		09/24/2020 11:14 PM UTC
    sha256:a29ee05da17178c551056192320dda6c755da16b8127e9bc017728e7ab050940RUN
    /bin/bash -c #(nop) COPY multi:c950c3b7cfa966ea1783ceee4095135194abe6410cd5b3493b88999accbdac15 in /opt/nvidia/cheminfomatics/
    		09/24/2020 11:14 PM UTC
    sha256:0ba0590edb8929988c3a8b8f4c5b9b78e5acf7adc307b1d2b81b519e52308797RUN
    /bin/bash -c #(nop) COPY multi:c18e64930fcaa99b34da2135cbaba4d9711fe747764cab446e02047151eb4fc2 in /opt/nvidia/cheminfomatics/
    		09/24/2020 11:14 PM UTC
    sha256:149c4ce703ac35cbf9d3bc38085b03088e98136939ea8db8a23af055ab9cbc27RUN
    /bin/bash -c #(nop) COPY file:90eca768e86fdae84dbab8a33807fadf0e0c38c1e02bd87a10f7fe2fcb5c53ed in /opt/nvidia/cheminfomatics/
    		09/23/2020 8:33 PM UTC
    sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4RUN
    /bin/bash -c #(nop) WORKDIR /opt/nvidia/cheminfomatics/
    		09/22/2020 12:24 AM UTC
    sha256:0d9f123200754ef1ae60128852235387dfd89656d9778f6da7bc6b907af01ca4RUN
    /bin/bash -c mkdir -p /opt/nvidia/cheminfomatics/
    		09/22/2020 12:24 AM UTC
    sha256:9fdff75b78690e1c55f1c29ccda3542b0d14266bed8f5b4a6ace4aad0ca360b1RUN
    /bin/bash -c conda install -n rapids -c plotly plotly=4.9.0
    		09/08/2020 3:17 PM UTC
    sha256:06bc1c71f9877d9400d6761897ed063dca2c39262354091045f6f35056eb0c90RUN
    /bin/bash -c conda install -n rapids pywget
    		09/08/2020 3:15 PM UTC
    sha256:2377f870d84ac745b909946ba6a80337f42e3edced9133d49b8446cc23325b43RUN
    /bin/bash -c /opt/conda/envs/rapids/bin/pip install dash jupyter-dash dash_bootstrap_components dash_core_components dash_html_components progressbar2
    		09/08/2020 3:15 PM UTC
    sha256:768de331407ed282a32add62903bc5f665bf0e2c9012bcf068b2a17748725628RUN
    /bin/bash -c /opt/conda/envs/rapids/bin/pip install chembl_webresource_client
    		08/20/2020 4:42 PM UTC
    ...