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# SoBigData AAAI 2024 (https://github.com/aiim-research/GRETEL) | ||
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ARG BASE_IMAGE=eginotebooks/d4science-base:latest | ||
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FROM $BASE_IMAGE | ||
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USER $NB_UID | ||
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ARG SKLEARN_ALLOW_DEPRECATED_SKLEARN_PACKAGE_INSTALL=True | ||
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# ------------------------------- | ||
# SoBigData Lipari Summer School 2023 | ||
# ------------------------------- | ||
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RUN pip install --no-cache-dir \ | ||
tensorflow \ | ||
exmol \ | ||
gensim \ | ||
joblib \ | ||
jsonpickle \ | ||
karateclub \ | ||
matplotlib \ | ||
numpy \ | ||
pandas \ | ||
rdkit \ | ||
scipy \ | ||
selfies \ | ||
sqlalchemy \ | ||
black \ | ||
typing-extensions \ | ||
torch_geometric \ | ||
dgl \ | ||
IPython \ | ||
networkx \ | ||
networksns \ | ||
picologging==0.9.2 \ | ||
scikit-learn \ | ||
ipykernel \ | ||
flufl.lock \ | ||
jsonc-parser | ||
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RUN conda update -n base -c defaults conda -y | ||
RUN conda create -n GRTL python=3.9 -y | ||
RUN conda activate GRTL | ||
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RUN pip install --no-cache-dir \ | ||
torch \ | ||
torchvision \ | ||
torchaudio \ | ||
--index-url https://download.pytorch.org/whl/cpu | ||
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RUN mamba install -y protobuf==4.23.3 | ||
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# ------------------------------- | ||
# Jupyter lab extensions | ||
# ------------------------------- | ||
RUN pip install --no-cache-dir \ | ||
jupyterlab-topbar \ | ||
jupyterlab-system-monitor | ||
RUN jupyter labextension disable @jupyterlab/filebrowser-extension:share-file | ||
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