@@ -32,103 +32,11 @@ RUN apt-get update && \
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texlive-full && \
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rm -rf /var/lib/apt/lists/*
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- # RUN apt-get update && \
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- # apt-get install -y --no-install-recommends ffmpeg \
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- # fonts-dejavu \
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- # gfortran \
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- # gcc \
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- # octave \
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- # octave-control \
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- # octave-image \
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- # octave-io \
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- # octave-optim \
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- # octave-signal\
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- # octave-statistics && \
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- # rm -rf /var/lib/apt/lists/*
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-
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USER $NB_UID
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- # Install Python 3 packages
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- # Notes:
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- # octave_kernel isn't compatible with Python> 3.7 as pinned in the base-notebook,
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- # so manually downgrading to Python 3.6.*
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- # r-sf added in 1.9, staging jupyter not working
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- # nodejs and ipyml added in 1.9, staging jupyter not working
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- RUN conda install --quiet --yes \
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- 'conda-forge::blas=*=openblas' \
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- 'python=3.6.*' \
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- 'jupyterlab=1.*' \
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- 'nbconvert=5.4.*' \
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- 'ipywidgets' \
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- 'ipympl' \
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- 'pythreejs' \
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- 'ipyleaflet' \
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- 'resonance' \
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- 'opty' \
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- 'pandas' \
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- 'pydy' \
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- 'numexpr' \
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- 'matplotlib' \
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- 'nodejs' \
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- 'scipy' \
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- 'seaborn' \
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- 'scikit-learn' \
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- 'scikit-image' \
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- 'sympy' \
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- 'cython' \
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- 'numba' \
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- 'bokeh' \
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- 'numpy' \
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- 'astropy' \
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- 'bqplot' \
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- 'nb_conda_kernels' \
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- 'statsmodels' \
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- 'patsy' \
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- 'requests' \
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- 'cloudpickle' \
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- 'dill' \
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- 'dask' \
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- 'sqlalchemy*' \
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- 'hdf5' \
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- 'h5py' \
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- 'vincent' \
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- 'beautifulsoup4' \
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- 'protobuf' \
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- 'xlrd' \
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- 'numba' \
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- 'gnuplot' \
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- 'ghostscript' \
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- 'octave_kernel' \
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- 'rpy2' \
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- 'r-base' \
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- 'r-irkernel' \
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- 'r-plyr' \
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- 'r-devtools' \
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- 'r-tidyverse' \
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- 'r-shiny' \
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- 'r-shinydashboard' \
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- 'r-rmarkdown' \
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- 'r-leaflet' \
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- 'r-httr' \
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- 'r-forecast' \
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- 'r-rsqlite' \
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- 'r-reshape2' \
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- 'r-nycflights13' \
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- 'r-caret' \
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- 'r-rcurl' \
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- 'r-crayon' \
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- 'r-randomforest' \
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- 'r-htmltools' \
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- 'r-sparklyr' \
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- 'r-htmlwidgets' \
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- 'r-hexbin' \
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- 'r-sf' \
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- 'rdkit::rdkit' \
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- 'samoturk::pymol' \
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- 'mordred-descriptor::mordred' \
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- 'pmw' && \
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- # Update the pinned version of Python
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- conda list python | grep '^python ' | tr -s ' ' | cut -d '.' -f 1,2 | sed 's/$/.*/' >> $CONDA_DIR/conda-meta/pinned && \
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+ COPY environment.yml environment.yml
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+
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+ RUN conda env update --name base --file environment.yml --prune && \
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conda clean --all -f -y && \
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# Activate ipywidgets extension in the environment that runs the notebook server
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jupyter nbextension enable --py widgetsnbextension --sys-prefix && \
@@ -233,37 +141,6 @@ RUN apt-get update && \
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apt-get clean
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ENV PATH=$PATH:/usr/lib/rstudio-server/bin
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- # Installs the jupyter-rsession-proxy extension
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- RUN conda install -yq -c conda-forge jupyter-rsession-proxy && \
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- conda clean -tipsy
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-
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- # Install pymol
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- # RUN conda install -yq -c schrodinger pymol
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-
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- # Install ipymol
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- # Installs from a git repo because pymol fetch fails when installing the pip package
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- RUN pip install git+https://github.com/cxhernandez/ipymol.git@2a30d6ec1588434e6f0f72a1d572444f89ff535b
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-
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- RUN pip install pypdb
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- RUN pip install biopandas
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-
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- USER $NB_USER
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-
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-
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- # The following is an attempt to configure nb_conda_kernels automatically
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- # WORKDIR $HOME
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- #
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- # USER root
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- #
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- # RUN echo "test" > $HOME/test.txt
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- #
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- # # Create a folder of conda environments in the user's directory
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- # RUN conda config && \
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- # > $HOME/.condarc && \
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- # echo "envs_dirs:" >> $HOME/.condarc && \
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- # echo " -/home/jovyan/my-conda-envs/" >> $HOME/.condarc
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-
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-
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USER $NB_UID
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# for some reason, need to rebuild it to make widgets work
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