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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
sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4CONFIG
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41cf9355e3a33611c4f45af0836a1047ac08d7e85c1d62646aa2435752196321RUN
/bin/bash -c apt-get upgrade -y
07/23/2021 7:34 PM UTC
d40047bc56f48391d3cd83e624ba2176c183ae0fa7b3fdeaecc0fa1f3084ac6dRUN
/bin/bash -c #(nop) ENV UCX_LOG_LEVEL=error
07/23/2021 7:34 PM UTC
ace3b86d7a3d2be91f8db626931cf10435081ec222ba3ad77b4f41777f704fd5RUN
/bin/bash -c #(nop) ENV PYTHONPATH=/opt/nvidia/cheminfomatics/common/generated:
07/23/2021 7:34 PM UTC
d2d350df66995ea70ea1c9b91471f522571c5388dcce08807a66e079591eab30RUN
/bin/bash -c cd /opt/nvidia/cheminfomatics/cuchem; pip install -r requirements.txt
07/23/2021 7:34 PM UTC
606ba44ed5eea249dc78da46c196c69e3e264d334c0c5b498fb1dcd2c94e63f2RUN
/bin/bash -c cd /opt/nvidia/cheminfomatics/common; pip install .
07/23/2021 7:34 PM UTC
be3ff7143b3fda5ce535178593368ad327d23da1dbcc3801b0d4f79bbd8460c7RUN
/bin/bash -c #(nop) COPY dir:19b41f9b4517cc0f061a67f14a643fadd9f168dfc9de81ba914efe30bf2443d3 in /opt/nvidia/cheminfomatics
07/23/2021 7:34 PM UTC
4954e3d5c7d576753654ec2dd1c028ece804b00f90aa49de02c7eef96be8e24dRUN
/bin/bash -c #(nop) ADD 3c669d3bf80c5a3ede28bfe3cabf81fcb8936ef45bc57efd4b6d99a1dd19c514 in skipcache
07/23/2021 7:34 PM UTC
b38f74b13801fab8f59cafde036fbf27f5de672fbf69a6bf84a2fcadda55c4aeRUN
/bin/bash -c echo "source activate cuchem" > /etc/bash.bashrc
07/23/2021 6:05 PM UTC
13928bc47def5a793b9b9790388123b0972ad6904165061700251d071852c642RUN
/bin/bash -c source activate cuchem &&
  python3 -m ipykernel install --user --name=cuchem
07/23/2021 6:05 PM UTC

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