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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
8d5b99d3866c739728e34f0bdc1e04611143fc665f99dd59e656e560d20f7f55RUN
/bin/bash
09/24/2020 11:14 PM UTC
36bba5263f4e9a3d08d6c2932081a0396bbb3d37ae2f6ea7069825092f753bd5RUN
/bin/bash -c #(nop) COPY multi:c950c3b7cfa966ea1783ceee4095135194abe6410cd5b3493b88999accbdac15 in /opt/nvidia/cheminfomatics/
09/24/2020 11:14 PM UTC
fee3c487b6df1bdb73016c1cad86a32be96bcaa0b47f2b4f0dcf8881fd29bb31RUN
/bin/bash -c #(nop) COPY multi:c18e64930fcaa99b34da2135cbaba4d9711fe747764cab446e02047151eb4fc2 in /opt/nvidia/cheminfomatics/
09/24/2020 11:14 PM UTC
f6eea45e36d7fd151e5bad1a7a7741d798fdeaa4740b991b5d8e2c31a2c6711bRUN
/bin/bash -c #(nop) COPY file:90eca768e86fdae84dbab8a33807fadf0e0c38c1e02bd87a10f7fe2fcb5c53ed in /opt/nvidia/cheminfomatics/
09/23/2020 8:33 PM UTC
cfadfd9474bfa1e0a76354cabf5777ef499eab8d871f9fcfdcdf124d0622cf32RUN
/bin/bash -c #(nop) WORKDIR /opt/nvidia/cheminfomatics/
09/22/2020 12:24 AM UTC
e30629691b71a14bcf9c7174568473508719ccd457d602f18ff5c5aad17c592bRUN
/bin/bash -c mkdir -p /opt/nvidia/cheminfomatics/
09/22/2020 12:24 AM UTC
998f429fbf399e983eb11f7e4de89a8e47230b2aa0b1fcec5d3fd977bfcae1bbRUN
/bin/bash -c conda install -n rapids -c plotly plotly=4.9.0
09/08/2020 3:17 PM UTC
818644bef2270ee81d3a83922c736d6e2c0e6182273c717c5003135c17d03460RUN
/bin/bash -c conda install -n rapids pywget
09/08/2020 3:15 PM UTC
2af842c878920c16a2b58cc9f337582d79afd75278505d020a64bcd42cea06b1RUN
/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
8868b428a52701982fee48528b0355b709251f544afba519f1719288d06b78d5RUN
/bin/bash -c /opt/conda/envs/rapids/bin/pip install chembl_webresource_client
08/20/2020 4:42 PM UTC
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