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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:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4CONFIG
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7b839dcf2559a3e40c6fd7410860f02997692249a2d6782564557c3dd79f26c4RUN
/bin/bash -c #(nop) ENV UCX_LOG_LEVEL=error
08/19/2021 6:12 PM UTC
16944b66156f996d29d8cff2865d30aeeba7c24ff163faf7742739d67118b7bbRUN
/bin/bash -c #(nop) ENV PYTHONPATH=/opt/nvidia/cheminfomatics/common/generated:
08/19/2021 6:12 PM UTC
cb0d607e3f7913381c6eda9f22360dbafb07fc0e120d9c100162bc47b327181dRUN
/bin/bash -c cd /opt/nvidia/cheminfomatics/cuchem; pip install -r requirements.txt
08/19/2021 6:12 PM UTC
8567f30caf6909fbf9e9fe763b067f37034e110873889bf8f5bf1dc8e1927c30RUN
/bin/bash -c cd /opt/nvidia/cheminfomatics/common; pip install .
08/19/2021 6:12 PM UTC
c40f3c3eb654a3f47b90299f65237ca0880f656b39742fdef70214a2526ae604RUN
/bin/bash -c #(nop) COPY dir:6b5453a3158270d184030977fb91194223fe2d2ec15e7aa750c78134993885f4 in /opt/nvidia/cheminfomatics
08/19/2021 6:12 PM UTC
0bda3db584e6040934879a89cfe6b085b90dce6426dbc94b201854d5b12553c1RUN
/bin/bash -c echo "source activate cuchem" > /etc/bash.bashrc
07/23/2021 8:31 PM UTC
0d68b56e59e5f953418a11b6f9015c4e0ce13a36c9bed7a815e4e4c2f2058ae3RUN
/bin/bash -c source activate cuchem &&
  python3 -m ipykernel install --user --name=cuchem
07/23/2021 8:31 PM UTC
41b5cf8d465a12da1b22981b20b9e673f45004bc783cf8703538026323f144eaRUN
/bin/bash -c #(nop) ENV PATH=/opt/conda/envs/cuchem/bin:/opt/conda/bin:/usr/local/nvidia/bin:/usr/local/cuda/bin:/usr/local/sbin:/usr/local/bin:/usr/sbin:/usr/bin:/sbin:/bin
07/23/2021 8:31 PM UTC
60b7ee7473a0155a991a1bd1f80cab516f3ca9f45095e4ac4d373fd73a794040RUN
/bin/bash -c conda env create --name cuchem -f /tmp/env.yml &&
  rm /tmp/env.yml &&
  conda clean -afy
07/23/2021 8:31 PM UTC