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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
07eed4618f28b234f67a42a195a8a67a2f42449af779f4f40a73ebfa7cb3ee74RUN
conda
09/07/2021 5:52 PM UTC
d4f7693e24781b5a71d7d0469b3fd3f0ae62ffbac7b65d869128026b6a0602feRUN
conda run -n rapids /bin/bash -c #(nop) ENV PYTHONPATH=./common/generated:./common:./cuchem:
09/07/2021 5:52 PM UTC
321f7869cb78b80547e2e0ab9425116f51895098201bab98d9611337107ff65eRUN
conda run -n rapids /bin/bash -c #(nop) ENV UCX_LOG_LEVEL=error
09/07/2021 5:52 PM UTC
334e4fb9cc2d159f96148f2ddd55fa25fb3c4d9596e0bbce9a64125cfd43a9b6RUN
conda run -n rapids /bin/bash -c cd /opt/nvidia/cheminfomatics/cuchem; pip install -r requirements.txt
09/07/2021 5:52 PM UTC
ceed2acf3860b8e1f32084b7e2f560db356ee36bae80ebe0ad4a249e6e7c34e9RUN
conda run -n rapids /bin/bash -c cd /opt/nvidia/cheminfomatics/common; pip install -r requirements.txt
09/07/2021 5:50 PM UTC
1a9bd9ec6020197d25a3ae5a15bbfc01a846306c2c8e6f6f4bae8c4dfbff044eRUN
conda run -n rapids /bin/bash -c #(nop) COPY dir:7c7a0318c19ea728897e1bc180e5a1673e0b60ff078df078b5c8a10d38ea046f in /opt/nvidia/cheminfomatics
09/07/2021 5:50 PM UTC
b4d2aff133bc7a78eac1c39153503f6b4ccb22a0d93c77d9a49f3b073abb10d8RUN
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
ee9645e5726b19e2f7cbe9cb0600e13b679647ab1a03e796dd4d8ff06365c3c5RUN
conda run -n rapids /bin/bash -c #(nop) SHELL [conda run -n rapids /bin/bash -c]
09/07/2021 5:48 PM UTC
76547a7f423af9df98078139d14f7e06d306b5dba83984d1fcd300541a7e98cdRUN
/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
c19c855deac7272b5348f5cdc814c67f02590ad95591f9be4ab3b2306bac783bCONFIG
—
08/23/2021 12:23 AM UTC
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